Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4456. 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 16-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\ da_IRC_100_steps.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.52957 -0.68807 -0.23035 H 2.03741 -1.22103 0.55133 H 1.42367 -1.22316 -1.15179 C 1.52987 0.68782 -0.23033 H 2.0379 1.22047 0.55144 H 1.4243 1.22288 -1.15184 C -1.29372 0.69735 -0.29056 H -1.82908 1.20639 -1.07079 C -1.29384 -0.69708 -0.29062 H -1.82932 -1.20595 -1.07087 C -0.42781 1.4125 0.494 H -0.3567 2.47843 0.38068 H -0.12341 1.04394 1.45217 C -0.42804 -1.41247 0.494 H -0.12379 -1.04395 1.45223 H -0.35714 -2.47841 0.38062 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529568 -0.688067 -0.230349 2 1 0 2.037408 -1.221029 0.551329 3 1 0 1.423673 -1.223164 -1.151789 4 6 0 1.529869 0.687824 -0.230334 5 1 0 2.037904 1.220467 0.551436 6 1 0 1.424297 1.222884 -1.151844 7 6 0 -1.293718 0.697352 -0.290563 8 1 0 -1.829076 1.206391 -1.070791 9 6 0 -1.293837 -0.697076 -0.290620 10 1 0 -1.829322 -1.205955 -1.070866 11 6 0 -0.427814 1.412501 0.493999 12 1 0 -0.356704 2.478428 0.380682 13 1 0 -0.123414 1.043939 1.452169 14 6 0 -0.428042 -1.412468 0.494001 15 1 0 -0.123790 -1.043950 1.452235 16 1 0 -0.357137 -2.478406 0.380625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073764 0.000000 3 H 1.070792 1.810328 0.000000 4 C 1.375891 2.124221 2.124202 0.000000 5 H 2.124169 2.441496 3.041314 1.073765 0.000000 6 H 2.124139 3.041285 2.446048 1.070802 1.810437 7 C 3.145466 3.935145 3.437194 2.824245 3.475962 8 H 3.946619 4.844929 4.060748 3.501112 4.193489 9 C 2.824063 3.475715 2.898834 3.145616 3.935292 10 H 3.500974 4.193249 3.254046 3.946778 4.845082 11 C 2.961150 3.607781 3.617092 2.209601 2.473851 12 H 3.736050 4.409861 4.384061 2.671845 2.710308 13 H 2.926271 3.257413 3.783363 2.385577 2.348144 14 C 2.209452 2.473535 2.484614 2.961301 3.607843 15 H 2.385652 2.348140 3.034419 2.926545 3.257597 16 H 2.671752 2.709978 2.663682 3.736184 4.409881 6 7 8 9 10 6 H 0.000000 7 C 2.899240 0.000000 8 H 3.254424 1.074469 0.000000 9 C 3.437471 1.394427 2.125637 0.000000 10 H 4.061016 2.125634 2.412346 1.074470 0.000000 11 C 2.484968 1.369951 2.110589 2.411625 3.356984 12 H 2.664018 2.121508 2.427494 3.378267 4.224958 13 H 3.034521 2.127639 3.049753 2.727331 3.786535 14 C 3.617326 2.411696 3.357066 1.370043 2.110697 15 H 3.783693 2.727308 3.786515 2.127645 3.049774 16 H 4.384234 3.378330 4.225037 2.121583 2.427609 11 12 13 14 15 11 C 0.000000 12 H 1.074289 0.000000 13 H 1.070788 1.805621 0.000000 14 C 2.824969 3.893199 2.654208 0.000000 15 H 2.654204 3.689122 2.087889 1.070788 0.000000 16 H 3.893200 4.956833 3.689139 1.074292 1.805675 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): 4.4454858 3.6240959 2.3545446 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 227.5549469111 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. 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) = -231.603208552 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-02 8.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.75D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67580 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44671 0.49574 0.53394 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10663 1.12708 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31992 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39955 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52603 1.57272 1.63115 1.67553 Alpha virt. eigenvalues -- 1.78625 1.88040 1.92911 2.21317 2.29886 Alpha virt. eigenvalues -- 2.77297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343572 0.392404 0.396619 0.439434 -0.049517 -0.046143 2 H 0.392404 0.478608 -0.024581 -0.049506 -0.002416 0.002164 3 H 0.396619 -0.024581 0.461728 -0.046130 0.002164 -0.002516 4 C 0.439434 -0.049506 -0.046130 5.343547 0.392407 0.396621 5 H -0.049517 -0.002416 0.002164 0.392407 0.478599 -0.024569 6 H -0.046143 0.002164 -0.002516 0.396621 -0.024569 0.461719 7 C -0.023498 0.000116 0.000717 -0.028678 0.000491 -0.003432 8 H -0.000030 0.000001 0.000006 0.000679 -0.000006 0.000067 9 C -0.028695 0.000491 -0.003436 -0.023492 0.000116 0.000716 10 H 0.000679 -0.000007 0.000067 -0.000030 0.000001 0.000006 11 C -0.016157 0.001090 0.000841 0.057191 -0.010768 -0.010054 12 H 0.000408 -0.000009 -0.000011 -0.005133 -0.000034 -0.000223 13 H -0.004678 0.000160 0.000012 -0.018153 -0.001610 0.000590 14 C 0.057178 -0.010779 -0.010069 -0.016155 0.001089 0.000841 15 H -0.018154 -0.001612 0.000590 -0.004674 0.000160 0.000012 16 H -0.005137 -0.000034 -0.000223 0.000407 -0.000009 -0.000011 7 8 9 10 11 12 1 C -0.023498 -0.000030 -0.028695 0.000679 -0.016157 0.000408 2 H 0.000116 0.000001 0.000491 -0.000007 0.001090 -0.000009 3 H 0.000717 0.000006 -0.003436 0.000067 0.000841 -0.000011 4 C -0.028678 0.000679 -0.023492 -0.000030 0.057191 -0.005133 5 H 0.000491 -0.000006 0.000116 0.000001 -0.010768 -0.000034 6 H -0.003432 0.000067 0.000716 0.000006 -0.010054 -0.000223 7 C 5.237751 0.406091 0.426756 -0.038919 0.464813 -0.046115 8 H 0.406091 0.451175 -0.038915 -0.001634 -0.039003 -0.002547 9 C 0.426756 -0.038915 5.237745 0.406085 -0.101944 0.003349 10 H -0.038919 -0.001634 0.406085 0.451173 0.002420 -0.000044 11 C 0.464813 -0.039003 -0.101944 0.002420 5.307947 0.391039 12 H -0.046115 -0.002547 0.003349 -0.000044 0.391039 0.470329 13 H -0.053646 0.001904 0.000359 0.000042 0.400322 -0.024173 14 C -0.101937 0.002420 0.464808 -0.038993 -0.029682 0.000194 15 H 0.000360 0.000042 -0.053652 0.001903 -0.000046 -0.000035 16 H 0.003348 -0.000044 -0.046108 -0.002546 0.000194 -0.000001 13 14 15 16 1 C -0.004678 0.057178 -0.018154 -0.005137 2 H 0.000160 -0.010779 -0.001612 -0.000034 3 H 0.000012 -0.010069 0.000590 -0.000223 4 C -0.018153 -0.016155 -0.004674 0.000407 5 H -0.001610 0.001089 0.000160 -0.000009 6 H 0.000590 0.000841 0.000012 -0.000011 7 C -0.053646 -0.101937 0.000360 0.003348 8 H 0.001904 0.002420 0.000042 -0.000044 9 C 0.000359 0.464808 -0.053652 -0.046108 10 H 0.000042 -0.038993 0.001903 -0.002546 11 C 0.400322 -0.029682 -0.000046 0.000194 12 H -0.024173 0.000194 -0.000035 -0.000001 13 H 0.464871 -0.000045 0.004264 -0.000035 14 C -0.000045 5.308045 0.400317 0.391031 15 H 0.004264 0.400317 0.464863 -0.024168 16 H -0.000035 0.391031 -0.024168 0.470322 Mulliken charges: 1 1 C -0.438287 2 H 0.213909 3 H 0.224221 4 C -0.438334 5 H 0.213902 6 H 0.224213 7 C -0.244221 8 H 0.219795 9 C -0.244186 10 H 0.219794 11 C -0.418202 12 H 0.213005 13 H 0.229817 14 C -0.418265 15 H 0.229828 16 H 0.213010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000157 4 C -0.000220 7 C -0.024427 9 C -0.024391 11 C 0.024621 14 C 0.024574 APT charges: 1 1 C -0.950229 2 H 0.488461 3 H 0.431379 4 C -0.950331 5 H 0.488467 6 H 0.431430 7 C -0.528035 8 H 0.544780 9 C -0.528057 10 H 0.544797 11 C -0.901538 12 H 0.549037 13 H 0.366160 14 C -0.901537 15 H 0.366170 16 H 0.549047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030389 4 C -0.030434 7 C 0.016745 9 C 0.016740 11 C 0.013659 14 C 0.013680 Electronic spatial extent (au): = 597.2390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= -0.0003 Z= 0.0644 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4377 YY= -35.8793 ZZ= -37.4486 XY= 0.0008 XZ= 3.1311 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8492 YY= 2.7092 ZZ= 1.1400 XY= 0.0008 XZ= 3.1311 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5928 YYY= -0.0018 ZZZ= 0.4237 XYY= 1.5833 XXY= 0.0014 XXZ= -2.4922 XZZ= 1.1431 YZZ= 0.0001 YYZ= -1.1569 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1679 YYYY= -301.8672 ZZZZ= -99.5459 XXXY= 0.0067 XXXZ= 20.6178 YYYX= 0.0006 YYYZ= -0.0012 ZZZX= 4.3652 ZZZY= -0.0010 XXYY= -119.1893 XXZZ= -80.2012 YYZZ= -69.6681 XXYZ= -0.0016 YYXZ= 5.4935 ZZXY= 0.0018 N-N= 2.275549469111D+02 E-N=-9.934104102166D+02 KE= 2.311842585297D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.463 0.004 72.911 9.112 -0.001 42.211 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 0.000001110 -0.000024228 0.000012605 2 1 0.000004296 0.000001987 0.000000144 3 1 0.000004437 0.000012897 -0.000011008 4 6 -0.000013023 -0.000017199 0.000006678 5 1 -0.000003331 0.000010756 -0.000007703 6 1 -0.000006364 0.000002328 0.000007128 7 6 -0.000029121 -0.000026082 -0.000044870 8 1 -0.000005890 -0.000003510 -0.000000795 9 6 0.000002760 -0.000020753 0.000010189 10 1 0.000001537 -0.000000620 -0.000001131 11 6 0.000054389 0.000045454 0.000037797 12 1 -0.000000106 0.000002703 0.000004040 13 1 -0.000002031 -0.000004480 -0.000001349 14 6 -0.000019627 0.000021013 -0.000017740 15 1 0.000008132 -0.000001932 -0.000000308 16 1 0.000002833 0.000001665 0.000006322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054389 RMS 0.000016937 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 0.2647 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574460 -0.680738 -0.232341 2 1 0 2.054840 -1.223211 0.560222 3 1 0 1.441159 -1.224442 -1.145094 4 6 0 1.574759 0.680485 -0.232325 5 1 0 2.055351 1.222646 0.560323 6 1 0 1.441784 1.224162 -1.145152 7 6 0 -1.264670 0.702753 -0.284429 8 1 0 -1.794744 1.206565 -1.071709 9 6 0 -1.264789 -0.702489 -0.284484 10 1 0 -1.794985 -1.206140 -1.071785 11 6 0 -0.417557 1.417258 0.502061 12 1 0 -0.334835 2.481662 0.385581 13 1 0 -0.082988 1.039894 1.446372 14 6 0 -0.417789 -1.417233 0.502062 15 1 0 -0.083361 -1.039915 1.446441 16 1 0 -0.335270 -2.481649 0.385524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073871 0.000000 3 H 1.070748 1.812376 0.000000 4 C 1.361223 2.117231 2.116539 0.000000 5 H 2.117178 2.445857 3.045311 1.073871 0.000000 6 H 2.116476 3.045287 2.448604 1.070756 1.812487 7 C 3.158705 3.929621 3.431666 2.839995 3.465030 8 H 3.951959 4.835939 4.047993 3.512104 4.181748 9 C 2.839811 3.464768 2.887081 3.158856 3.929780 10 H 3.511962 4.181495 3.237026 3.952117 4.836101 11 C 2.984805 3.617762 3.625813 2.247550 2.481238 12 H 3.745398 4.412157 4.385467 2.696775 2.707146 13 H 2.919894 3.236852 3.763766 2.386488 2.321847 14 C 2.247405 2.480912 2.491180 2.984961 3.617842 15 H 2.386564 2.321829 3.012352 2.920171 3.237048 16 H 2.696684 2.706809 2.660651 3.745536 4.412191 6 7 8 9 10 6 H 0.000000 7 C 2.887492 0.000000 8 H 3.237409 1.074530 0.000000 9 C 3.431949 1.405241 2.131914 0.000000 10 H 4.048263 2.131909 2.412705 1.074531 0.000000 11 C 2.491535 1.358928 2.101853 2.414494 3.355074 12 H 2.660981 2.116134 2.425056 3.384171 4.225617 13 H 3.012454 2.122665 3.049363 2.725512 3.783744 14 C 3.626058 2.414563 3.355156 1.359016 2.101958 15 H 3.764103 2.725490 3.783726 2.122671 3.049386 16 H 4.385650 3.384234 4.225697 2.116207 2.425169 11 12 13 14 15 11 C 0.000000 12 H 1.073949 0.000000 13 H 1.070543 1.807595 0.000000 14 C 2.834491 3.901516 2.653542 0.000000 15 H 2.653533 3.686485 2.079809 1.070543 0.000000 16 H 3.901516 4.963311 3.686503 1.073952 1.807650 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): 4.4311386 3.5865156 2.3361732 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 227.2834670619 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= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.052314 -0.000009 0.007148 Rot= 1.000000 0.000000 0.000050 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=4724044. 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) = -231.604000488 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-02 8.60D-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= 2.41D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 9.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 6.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.75D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.008825610 0.002039037 -0.002997341 2 1 -0.000474588 0.000122352 -0.000035506 3 1 -0.000331697 0.000160373 0.000294267 4 6 0.008811792 -0.002080708 -0.003003128 5 1 -0.000481644 -0.000109006 -0.000043405 6 1 -0.000342481 -0.000144637 0.000312351 7 6 0.000108560 0.002302693 0.000584197 8 1 0.000218414 -0.000010083 -0.000137800 9 6 0.000141049 -0.002350985 0.000639705 10 1 0.000226096 0.000005812 -0.000138188 11 6 -0.008255985 0.002810026 0.002921253 12 1 -0.000358836 0.000137451 0.000082093 13 1 0.000295643 0.000014173 -0.000714533 14 6 -0.008331948 -0.002742777 0.002865101 15 1 0.000305943 -0.000020623 -0.000713452 16 1 -0.000355928 -0.000133096 0.000084385 ------------------------------------------------------------------- Cartesian Forces: Max 0.008825610 RMS 0.002761244 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 = 0.000012613 at pt 1 Maximum DWI gradient std dev = 0.037428472 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 0.26459 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592390 -0.675084 -0.238441 2 1 0 2.047368 -1.224696 0.563692 3 1 0 1.433173 -1.224850 -1.142954 4 6 0 1.592632 0.674788 -0.238411 5 1 0 2.047756 1.224212 0.563771 6 1 0 1.433591 1.224668 -1.142892 7 6 0 -1.264188 0.707678 -0.282875 8 1 0 -1.790255 1.206817 -1.075752 9 6 0 -1.264310 -0.707434 -0.282900 10 1 0 -1.790429 -1.206453 -1.075819 11 6 0 -0.435034 1.422945 0.507034 12 1 0 -0.344058 2.486064 0.387984 13 1 0 -0.073225 1.037658 1.437180 14 6 0 -0.435312 -1.422871 0.507011 15 1 0 -0.073495 -1.037688 1.437201 16 1 0 -0.344498 -2.485999 0.387914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073544 0.000000 3 H 1.070391 1.813802 0.000000 4 C 1.349872 2.111443 2.110036 0.000000 5 H 2.111451 2.448908 3.047708 1.073546 0.000000 6 H 2.110049 3.047710 2.449518 1.070396 1.813807 7 C 3.173963 3.926467 3.427850 2.857355 3.457251 8 H 3.960420 4.829843 4.038318 3.525354 4.173567 9 C 2.857229 3.457093 2.878164 3.174056 3.926561 10 H 3.525198 4.173370 3.224354 3.960482 4.829912 11 C 3.011296 3.629811 3.636410 2.286232 2.491377 12 H 3.759667 4.418092 4.390126 2.724676 2.709972 13 H 2.918127 3.221513 3.747702 2.390473 2.301349 14 C 2.286145 2.491222 2.500567 3.011376 3.629861 15 H 2.390488 2.301315 2.993707 2.918258 3.221610 16 H 2.724568 2.709762 2.663488 3.759698 4.418084 6 7 8 9 10 6 H 0.000000 7 C 2.878354 0.000000 8 H 3.224595 1.074495 0.000000 9 C 3.428013 1.415111 2.137659 0.000000 10 H 4.038459 2.137659 2.413270 1.074496 0.000000 11 C 2.500666 1.350207 2.094886 2.418720 3.355034 12 H 2.663595 2.111717 2.422908 3.390483 4.227220 13 H 2.993700 2.117986 3.048217 2.724464 3.781532 14 C 3.636543 2.418717 3.355036 1.350203 2.094882 15 H 3.747859 2.724465 3.781534 2.117984 3.048215 16 H 4.390219 3.390480 4.227223 2.111715 2.422905 11 12 13 14 15 11 C 0.000000 12 H 1.073626 0.000000 13 H 1.069823 1.808879 0.000000 14 C 2.845815 3.911811 2.655282 0.000000 15 H 2.655303 3.686582 2.075346 1.069828 0.000000 16 H 3.911806 4.972063 3.686558 1.073626 1.808882 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): 4.4113079 3.5440020 2.3147132 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 226.8791745482 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000428 0.000003 -0.000216 Rot= 1.000000 -0.000001 0.000039 -0.000002 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=4724010. 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) = -231.606018092 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=4700299. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-02 8.13D-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= 2.38D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 7.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-10 3.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 3.04D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.014540381 0.003336927 -0.004941130 2 1 -0.000507490 0.000059568 0.000037180 3 1 -0.000425805 0.000118687 0.000298459 4 6 0.014523086 -0.003340498 -0.004938033 5 1 -0.000509598 -0.000060442 0.000037045 6 1 -0.000427510 -0.000121053 0.000301388 7 6 0.000019741 0.003488329 0.000919334 8 1 0.000276377 0.000004366 -0.000234305 9 6 0.000013757 -0.003484249 0.000917643 10 1 0.000275845 -0.000004208 -0.000233906 11 6 -0.013639158 0.004761603 0.004550835 12 1 -0.000715061 0.000306893 0.000196025 13 1 0.000464610 0.000004839 -0.000830082 14 6 -0.013637900 -0.004759036 0.004555886 15 1 0.000464388 -0.000005022 -0.000832604 16 1 -0.000715662 -0.000306704 0.000196265 ------------------------------------------------------------------- Cartesian Forces: Max 0.014540381 RMS 0.004524707 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 = 0.000012544 at pt 28 Maximum DWI gradient std dev = 0.024791558 at pt 25 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 0.52912 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610755 -0.670496 -0.244653 2 1 0 2.042415 -1.225788 0.566091 3 1 0 1.427418 -1.225047 -1.141344 4 6 0 1.610981 0.670193 -0.244618 5 1 0 2.042785 1.225302 0.566174 6 1 0 1.427815 1.224860 -1.141274 7 6 0 -1.264207 0.712061 -0.281698 8 1 0 -1.786933 1.207009 -1.079367 9 6 0 -1.264333 -0.711814 -0.281723 10 1 0 -1.787114 -1.206642 -1.079432 11 6 0 -0.452396 1.429069 0.512438 12 1 0 -0.355828 2.491228 0.391415 13 1 0 -0.065635 1.036833 1.428916 14 6 0 -0.452675 -1.428991 0.512417 15 1 0 -0.065898 -1.036858 1.428933 16 1 0 -0.356274 -2.491161 0.391349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073305 0.000000 3 H 1.070137 1.814815 0.000000 4 C 1.340689 2.106687 2.104696 0.000000 5 H 2.106689 2.451090 3.049345 1.073306 0.000000 6 H 2.104702 3.049345 2.449907 1.070138 1.814819 7 C 3.190336 3.925270 3.425817 2.875731 3.452318 8 H 3.970650 4.825965 4.031227 3.539886 4.168319 9 C 2.875624 3.452178 2.871912 3.190415 3.925350 10 H 3.539749 4.168141 3.215181 3.970701 4.826023 11 C 3.039400 3.643517 3.648702 2.325199 2.504064 12 H 3.777370 4.426995 4.397728 2.754821 2.717803 13 H 2.919947 3.210575 3.735176 2.397119 2.285886 14 C 2.325127 2.503926 2.512224 3.039466 3.643554 15 H 2.397139 2.285863 2.978545 2.920055 3.210649 16 H 2.754728 2.717612 2.670908 3.777394 4.426979 6 7 8 9 10 6 H 0.000000 7 C 2.872075 0.000000 8 H 3.215393 1.074473 0.000000 9 C 3.425958 1.423875 2.142715 0.000000 10 H 4.031351 2.142716 2.413651 1.074473 0.000000 11 C 2.512301 1.343052 2.089054 2.423492 3.355963 12 H 2.670993 2.108001 2.420843 3.396760 4.229209 13 H 2.978527 2.113824 3.046853 2.724139 3.780010 14 C 3.648816 2.423490 3.355967 1.343052 2.089054 15 H 3.735306 2.724137 3.780010 2.113822 3.046851 16 H 4.397808 3.396758 4.229214 2.108002 2.420844 11 12 13 14 15 11 C 0.000000 12 H 1.073385 0.000000 13 H 1.069282 1.809941 0.000000 14 C 2.858060 3.923282 2.658959 0.000000 15 H 2.658973 3.688888 2.073692 1.069283 0.000000 16 H 3.923277 4.982389 3.688870 1.073385 1.809943 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): 4.3885546 3.4984072 2.2914565 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 226.3861269896 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000472 0.000000 -0.000185 Rot= 1.000000 0.000000 0.000038 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=4723922. 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) = -231.608749295 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0011 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=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-02 7.59D-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= 2.33D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 7.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 3.63D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017843300 0.003190996 -0.006018003 2 1 -0.000318636 0.000040740 0.000006511 3 1 -0.000301417 0.000111915 0.000232790 4 6 0.017829920 -0.003197313 -0.006014182 5 1 -0.000319784 -0.000040575 0.000006698 6 1 -0.000303092 -0.000111979 0.000233303 7 6 -0.000433316 0.003696724 0.000765854 8 1 0.000211200 0.000002529 -0.000253274 9 6 -0.000435591 -0.003695267 0.000767213 10 1 0.000210846 -0.000002449 -0.000253004 11 6 -0.016303333 0.006140925 0.005720916 12 1 -0.001082321 0.000450957 0.000335804 13 1 0.000395296 0.000091798 -0.000793660 14 6 -0.016306107 -0.006136755 0.005720972 15 1 0.000395881 -0.000091507 -0.000794082 16 1 -0.001082844 -0.000450740 0.000336145 ------------------------------------------------------------------- Cartesian Forces: Max 0.017843300 RMS 0.005469192 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 = 0.000009333 at pt 33 Maximum DWI gradient std dev = 0.014621048 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 0.79364 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629490 -0.667020 -0.250932 2 1 0 2.040782 -1.226575 0.567197 3 1 0 1.424562 -1.225017 -1.140578 4 6 0 1.629703 0.666712 -0.250894 5 1 0 2.041141 1.226090 0.567283 6 1 0 1.424941 1.224830 -1.140503 7 6 0 -1.264762 0.715834 -0.280928 8 1 0 -1.785098 1.207059 -1.082445 9 6 0 -1.264890 -0.715586 -0.280952 10 1 0 -1.785282 -1.206691 -1.082506 11 6 0 -0.469522 1.435600 0.518223 12 1 0 -0.370554 2.497249 0.396126 13 1 0 -0.060674 1.037617 1.422097 14 6 0 -0.469804 -1.435518 0.518201 15 1 0 -0.060930 -1.037639 1.422111 16 1 0 -0.371007 -2.497179 0.396065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073125 0.000000 3 H 1.069965 1.815551 0.000000 4 C 1.333733 2.103044 2.100538 0.000000 5 H 2.103045 2.452665 3.050391 1.073125 0.000000 6 H 2.100542 3.050391 2.449847 1.069966 1.815554 7 C 3.207785 3.926690 3.426130 2.895038 3.450916 8 H 3.982838 4.825065 4.027442 3.555884 4.166781 9 C 2.894943 3.450788 2.869082 3.207853 3.926761 10 H 3.555760 4.166615 3.210422 3.982881 4.825116 11 C 3.068951 3.659398 3.663066 2.364206 2.519866 12 H 3.798876 4.439670 4.408987 2.787566 2.731558 13 H 2.925999 3.205236 3.727297 2.407040 2.276808 14 C 2.364146 2.519742 2.526753 3.069007 3.659428 15 H 2.407063 2.276789 2.968025 2.926089 3.205293 16 H 2.787485 2.731382 2.683977 3.798895 4.439652 6 7 8 9 10 6 H 0.000000 7 C 2.869225 0.000000 8 H 3.210613 1.074467 0.000000 9 C 3.426257 1.431420 2.146991 0.000000 10 H 4.027554 2.146991 2.413750 1.074467 0.000000 11 C 2.526813 1.337577 2.084492 2.428763 3.357865 12 H 2.684043 2.105101 2.419028 3.403025 4.231664 13 H 2.968000 2.110372 3.045502 2.724745 3.779449 14 C 3.663169 2.428762 3.357868 1.337577 2.084492 15 H 3.727409 2.724743 3.779448 2.110371 3.045501 16 H 4.409061 3.403023 4.231669 2.105102 2.419030 11 12 13 14 15 11 C 0.000000 12 H 1.073220 0.000000 13 H 1.068895 1.810847 0.000000 14 C 2.871118 3.935913 2.664735 0.000000 15 H 2.664746 3.693771 2.075256 1.068896 0.000000 16 H 3.935908 4.994427 3.693756 1.073220 1.810849 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): 4.3630351 3.4498200 2.2664890 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 225.7987237664 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000506 0.000000 -0.000138 Rot= 1.000000 0.000000 0.000034 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=4723922. 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) = -231.611821234 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0010 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=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-02 7.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 7.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 4.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 4.12D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.019302184 0.002544930 -0.006450876 2 1 -0.000020794 0.000027653 -0.000061086 3 1 -0.000070539 0.000099140 0.000131439 4 6 0.019291656 -0.002550673 -0.006447866 5 1 -0.000021665 -0.000027580 -0.000060922 6 1 -0.000071789 -0.000099240 0.000131866 7 6 -0.000930303 0.003388921 0.000495360 8 1 0.000093085 -0.000008333 -0.000228735 9 6 -0.000932092 -0.003387511 0.000496400 10 1 0.000092776 0.000008405 -0.000228480 11 6 -0.017183143 0.006848825 0.006293726 12 1 -0.001405197 0.000554284 0.000466959 13 1 0.000223405 0.000212211 -0.000649306 14 6 -0.017185655 -0.006844973 0.006293924 15 1 0.000223778 -0.000212021 -0.000649638 16 1 -0.001405707 -0.000554037 0.000467236 ------------------------------------------------------------------- Cartesian Forces: Max 0.019302184 RMS 0.005837955 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 = 0.000006380 at pt 45 Maximum DWI gradient std dev = 0.009909316 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 1.05817 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648433 -0.664472 -0.257213 2 1 0 2.042578 -1.227137 0.567056 3 1 0 1.424722 -1.224871 -1.140696 4 6 0 1.648637 0.664158 -0.257172 5 1 0 2.042928 1.226653 0.567143 6 1 0 1.425089 1.224684 -1.140618 7 6 0 -1.265788 0.719024 -0.280475 8 1 0 -1.784740 1.206924 -1.084934 9 6 0 -1.265917 -0.718774 -0.280498 10 1 0 -1.784927 -1.206555 -1.084992 11 6 0 -0.486348 1.442358 0.524218 12 1 0 -0.388178 2.503977 0.402047 13 1 0 -0.058275 1.039972 1.416902 14 6 0 -0.486632 -1.442273 0.524197 15 1 0 -0.058528 -1.039992 1.416914 16 1 0 -0.388637 -2.503903 0.401989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073015 0.000000 3 H 1.069877 1.816085 0.000000 4 C 1.328630 2.100366 2.097423 0.000000 5 H 2.100367 2.453789 3.051043 1.073015 0.000000 6 H 2.097426 3.051043 2.449555 1.069878 1.816088 7 C 3.226032 3.930792 3.428928 2.915034 3.453077 8 H 3.996739 4.827222 4.027081 3.573214 4.169027 9 C 2.914949 3.452958 2.869776 3.226092 3.930857 10 H 3.573099 4.168870 3.210185 3.996776 4.827269 11 C 3.099461 3.677431 3.679435 2.402983 2.538820 12 H 3.823804 4.456120 4.423909 2.822786 2.751198 13 H 2.936093 3.205558 3.724259 2.420188 2.274202 14 C 2.402932 2.538705 2.544093 3.099510 3.677456 15 H 2.420213 2.274187 2.962360 2.936171 3.205605 16 H 2.822714 2.751033 2.702604 3.823819 4.456100 6 7 8 9 10 6 H 0.000000 7 C 2.869905 0.000000 8 H 3.210360 1.074483 0.000000 9 C 3.429045 1.437798 2.150490 0.000000 10 H 4.027185 2.150490 2.413479 1.074483 0.000000 11 C 2.544141 1.333518 2.081015 2.434294 3.360448 12 H 2.702655 2.102877 2.417404 3.409166 4.234411 13 H 2.962329 2.107649 3.044296 2.726308 3.779906 14 C 3.679530 2.434293 3.360451 1.333517 2.081015 15 H 3.724357 2.726305 3.779905 2.107647 3.044295 16 H 4.423980 3.409165 4.234416 2.102878 2.417406 11 12 13 14 15 11 C 0.000000 12 H 1.073125 0.000000 13 H 1.068665 1.811650 0.000000 14 C 2.884631 3.949367 2.672443 0.000000 15 H 2.672451 3.701126 2.079964 1.068666 0.000000 16 H 3.949363 5.007880 3.701113 1.073125 1.811652 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): 4.3357376 3.3990235 2.2402855 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 225.1347137773 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000526 0.000000 -0.000085 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=4723922. 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) = -231.614996935 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0010 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=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-02 7.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 8.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-10 6.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 4.55D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.019551497 0.001849894 -0.006462092 2 1 0.000284967 0.000018859 -0.000135035 3 1 0.000179611 0.000082554 0.000028994 4 6 0.019543251 -0.001855173 -0.006459668 5 1 0.000284272 -0.000018868 -0.000134885 6 1 0.000178621 -0.000082665 0.000029326 7 6 -0.001344765 0.002884567 0.000263600 8 1 -0.000031996 -0.000023983 -0.000182465 9 6 -0.001346163 -0.002883305 0.000264497 10 1 -0.000032258 0.000024053 -0.000182237 11 6 -0.017012705 0.007018560 0.006389832 12 1 -0.001651685 0.000608339 0.000567115 13 1 0.000032141 0.000327151 -0.000472033 14 6 -0.017015031 -0.007014937 0.006389988 15 1 0.000032397 -0.000326998 -0.000472266 16 1 -0.001652156 -0.000608049 0.000567328 ------------------------------------------------------------------- Cartesian Forces: Max 0.019551497 RMS 0.005848557 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= -0.0016897064 Current lowest Hessian eigenvalue = 0.0002358776 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004024 at pt 45 Maximum DWI gradient std dev = 0.007330821 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 1.32272 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667463 -0.662630 -0.263445 2 1 0 2.047580 -1.227530 0.565807 3 1 0 1.427728 -1.224685 -1.141636 4 6 0 1.667659 0.662311 -0.263402 5 1 0 2.047923 1.227046 0.565896 6 1 0 1.428084 1.224497 -1.141555 7 6 0 -1.267204 0.721696 -0.280230 8 1 0 -1.785740 1.206583 -1.086823 9 6 0 -1.267335 -0.721445 -0.280253 10 1 0 -1.785931 -1.206213 -1.086879 11 6 0 -0.502853 1.449175 0.530269 12 1 0 -0.408403 2.511189 0.408978 13 1 0 -0.058163 1.043726 1.413281 14 6 0 -0.503140 -1.449086 0.530247 15 1 0 -0.058413 -1.043744 1.413291 16 1 0 -0.408867 -2.511113 0.408921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072968 0.000000 3 H 1.069859 1.816476 0.000000 4 C 1.324941 2.098434 2.095141 0.000000 5 H 2.098435 2.454576 3.051441 1.072969 0.000000 6 H 2.095143 3.051441 2.449182 1.069860 1.816478 7 C 3.244828 3.937393 3.434106 2.935513 3.458523 8 H 4.012046 4.832229 4.029944 3.591688 4.174790 9 C 2.935435 3.458411 2.873778 3.244882 3.937451 10 H 3.591581 4.174641 3.214178 4.012079 4.832272 11 C 3.130491 3.697395 3.697559 2.441351 2.560678 12 H 3.851558 4.475988 4.442132 2.860154 2.776182 13 H 2.949720 3.211071 3.725744 2.436228 2.277558 14 C 2.441307 2.560572 2.563942 3.130535 3.697415 15 H 2.436255 2.277546 2.961251 2.949788 3.211108 16 H 2.860089 2.776028 2.726206 3.851570 4.475967 6 7 8 9 10 6 H 0.000000 7 C 2.873895 0.000000 8 H 3.214340 1.074517 0.000000 9 C 3.434213 1.443142 2.153275 0.000000 10 H 4.030041 2.153275 2.412796 1.074517 0.000000 11 C 2.563980 1.330551 2.078373 2.439871 3.363412 12 H 2.726245 2.101151 2.415880 3.415074 4.237246 13 H 2.961215 2.105579 3.043282 2.728733 3.781297 14 C 3.697647 2.439870 3.363415 1.330551 2.078373 15 H 3.725832 2.728730 3.781296 2.105578 3.043282 16 H 4.442200 3.415073 4.237250 2.101151 2.415882 11 12 13 14 15 11 C 0.000000 12 H 1.073083 0.000000 13 H 1.068574 1.812386 0.000000 14 C 2.898261 3.963264 2.681766 0.000000 15 H 2.681772 3.710618 2.087470 1.068575 0.000000 16 H 3.963261 5.022302 3.710608 1.073083 1.812387 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): 4.3076751 3.3468327 2.2133197 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 224.4161820065 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000534 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000025 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=4723868. 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) = -231.618138575 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0010 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=4700113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-02 7.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 8.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 7.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 4.98D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019085592 0.001288161 -0.006225340 2 1 0.000541163 0.000013354 -0.000196742 3 1 0.000396158 0.000065234 -0.000056141 4 6 0.019079124 -0.001292990 -0.006223389 5 1 0.000540594 -0.000013435 -0.000196606 6 1 0.000395365 -0.000065368 -0.000055873 7 6 -0.001645219 0.002364249 0.000123939 8 1 -0.000139268 -0.000040282 -0.000130460 9 6 -0.001646342 -0.002363120 0.000124719 10 1 -0.000139491 0.000040352 -0.000130259 11 6 -0.016290793 0.006817725 0.006163902 12 1 -0.001809468 0.000617075 0.000627047 13 1 -0.000132413 0.000415709 -0.000307923 14 6 -0.016292866 -0.006814334 0.006164015 15 1 -0.000132246 -0.000415577 -0.000308095 16 1 -0.001809890 -0.000616753 0.000627207 ------------------------------------------------------------------- Cartesian Forces: Max 0.019085592 RMS 0.005655379 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 = 0.000002425 at pt 45 Maximum DWI gradient std dev = 0.005524333 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 1.58730 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686510 -0.661296 -0.269595 2 1 0 2.055372 -1.227795 0.563645 3 1 0 1.433227 -1.224504 -1.143277 4 6 0 1.686701 0.660973 -0.269550 5 1 0 2.055709 1.227309 0.563735 6 1 0 1.433575 1.224314 -1.143193 7 6 0 -1.268951 0.723932 -0.280097 8 1 0 -1.787917 1.206035 -1.088144 9 6 0 -1.269083 -0.723681 -0.280118 10 1 0 -1.788110 -1.205664 -1.088197 11 6 0 -0.519052 1.455918 0.536257 12 1 0 -0.430784 2.518649 0.416652 13 1 0 -0.059960 1.048635 1.411037 14 6 0 -0.519341 -1.455826 0.536235 15 1 0 -0.060208 -1.048651 1.411045 16 1 0 -0.431253 -2.518568 0.416596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072971 0.000000 3 H 1.069896 1.816772 0.000000 4 C 1.322269 2.097040 2.093483 0.000000 5 H 2.097040 2.455104 3.051682 1.072972 0.000000 6 H 2.093485 3.051683 2.448819 1.069896 1.816773 7 C 3.264004 3.946171 3.441403 2.956341 3.466815 8 H 4.028473 4.839711 4.035633 3.611116 4.183613 9 C 2.956270 3.466709 2.880686 3.264052 3.946225 10 H 3.611016 4.183471 3.221864 4.028502 4.839751 11 C 3.161724 3.718968 3.717108 2.479235 2.585036 12 H 3.881485 4.498713 4.463083 2.899237 2.805681 13 H 2.966234 3.220999 3.731125 2.454685 2.286023 14 C 2.479197 2.584936 2.585884 3.161763 3.718985 15 H 2.454713 2.286014 2.964091 2.966295 3.221030 16 H 2.899179 2.805535 2.753924 3.881495 4.498692 6 7 8 9 10 6 H 0.000000 7 C 2.880793 0.000000 8 H 3.222014 1.074564 0.000000 9 C 3.441503 1.447613 2.155434 0.000000 10 H 4.035725 2.155434 2.411699 1.074564 0.000000 11 C 2.585913 1.328377 2.076328 2.445335 3.366508 12 H 2.753952 2.099759 2.414368 3.420663 4.239977 13 H 2.964052 2.104049 3.042452 2.731865 3.783456 14 C 3.717192 2.445335 3.366511 1.328376 2.076328 15 H 3.731205 2.731863 3.783455 2.104048 3.042452 16 H 4.463149 3.420662 4.239982 2.099760 2.414370 11 12 13 14 15 11 C 0.000000 12 H 1.073076 0.000000 13 H 1.068590 1.813079 0.000000 14 C 2.911745 3.977260 2.692329 0.000000 15 H 2.692334 3.721797 2.097286 1.068591 0.000000 16 H 3.977257 5.037217 3.721788 1.073076 1.813080 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): 4.2796809 3.2939233 2.1859731 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 223.6635211565 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000533 0.000000 0.000011 Rot= 1.000000 0.000000 0.000020 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=4723838. 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) = -231.621168843 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0010 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=4700071. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-02 7.73D-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= 2.18D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 8.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 8.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 5.42D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018235206 0.000882856 -0.005857769 2 1 0.000728285 0.000010561 -0.000240025 3 1 0.000558850 0.000049835 -0.000117934 4 6 0.018230121 -0.000887265 -0.005856200 5 1 0.000727814 -0.000010693 -0.000239903 6 1 0.000558210 -0.000049990 -0.000117716 7 6 -0.001851931 0.001902316 0.000069116 8 1 -0.000220064 -0.000054644 -0.000082375 9 6 -0.001852849 -0.001901306 0.000069793 10 1 -0.000220253 0.000054715 -0.000082199 11 6 -0.015307944 0.006395677 0.005755683 12 1 -0.001882148 0.000591248 0.000648344 13 1 -0.000255568 0.000472361 -0.000176447 14 6 -0.015309750 -0.006392522 0.005755750 15 1 -0.000255464 -0.000472240 -0.000176580 16 1 -0.001882516 -0.000590906 0.000648463 ------------------------------------------------------------------- Cartesian Forces: Max 0.018235206 RMS 0.005356270 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 = 0.000001415 at pt 45 Maximum DWI gradient std dev = 0.004264040 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 1.85190 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705558 -0.660320 -0.275645 2 1 0 2.065487 -1.227959 0.560766 3 1 0 1.440814 -1.224349 -1.145483 4 6 0 1.705743 0.659992 -0.275599 5 1 0 2.065818 1.227472 0.560858 6 1 0 1.441154 1.224157 -1.145396 7 6 0 -1.270993 0.725810 -0.279997 8 1 0 -1.791074 1.205291 -1.088960 9 6 0 -1.271126 -0.725558 -0.280018 10 1 0 -1.791269 -1.204920 -1.089012 11 6 0 -0.534975 1.462499 0.542111 12 1 0 -0.454829 2.526142 0.424798 13 1 0 -0.063295 1.054443 1.409923 14 6 0 -0.535265 -1.462404 0.542090 15 1 0 -0.063541 -1.054457 1.409930 16 1 0 -0.455302 -2.526057 0.424744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073009 0.000000 3 H 1.069970 1.817007 0.000000 4 C 1.320312 2.096016 2.092277 0.000000 5 H 2.096016 2.455431 3.051828 1.073009 0.000000 6 H 2.092278 3.051828 2.448506 1.069971 1.817009 7 C 3.283478 3.956791 3.450519 2.977467 3.477501 8 H 4.045790 4.849264 4.043691 3.631341 4.194998 9 C 2.977401 3.477400 2.890058 3.283522 3.956841 10 H 3.631246 4.194862 3.232634 4.045816 4.849301 11 C 3.192972 3.741833 3.737762 2.516641 2.611458 12 H 3.912982 4.523688 4.486137 2.939582 2.838789 13 H 2.985027 3.234523 3.739696 2.475090 2.298689 14 C 2.516608 2.611364 2.609494 3.193007 3.741847 15 H 2.475119 2.298682 2.970198 2.985081 3.234547 16 H 2.939530 2.838651 2.784836 3.912992 4.523666 6 7 8 9 10 6 H 0.000000 7 C 2.890157 0.000000 8 H 3.232776 1.074620 0.000000 9 C 3.450613 1.451368 2.157061 0.000000 10 H 4.043779 2.157061 2.410211 1.074620 0.000000 11 C 2.609516 1.326761 2.074689 2.450593 3.369564 12 H 2.784857 2.098584 2.412812 3.425880 4.242466 13 H 2.970155 2.102941 3.041774 2.735536 3.786197 14 C 3.737840 2.450592 3.369566 1.326761 2.074689 15 H 3.739770 2.735534 3.786197 2.102940 3.041774 16 H 4.486200 3.425880 4.242470 2.098585 2.412814 11 12 13 14 15 11 C 0.000000 12 H 1.073090 0.000000 13 H 1.068685 1.813744 0.000000 14 C 2.924903 3.991081 2.703776 0.000000 15 H 2.703780 3.734205 2.108900 1.068686 0.000000 16 H 3.991078 5.052199 3.734197 1.073090 1.813745 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): 4.2523392 3.2407693 2.1585075 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 222.8923505059 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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000523 0.000000 0.000045 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=4723808. 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) = -231.624045228 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0010 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=4700029. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 9.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 9.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-12 5.81D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017200241 0.000603073 -0.005431051 2 1 0.000849640 0.000009463 -0.000265560 3 1 0.000667524 0.000037416 -0.000157823 4 6 0.017196233 -0.000607097 -0.005429790 5 1 0.000849249 -0.000009629 -0.000265453 6 1 0.000667006 -0.000037586 -0.000157644 7 6 -0.001996630 0.001518622 0.000073331 8 1 -0.000274672 -0.000065858 -0.000042861 9 6 -0.001997391 -0.001517715 0.000073917 10 1 -0.000274832 0.000065929 -0.000042707 11 6 -0.014220470 0.005859957 0.005264057 12 1 -0.001882270 0.000543032 0.000638218 13 1 -0.000339544 0.000499818 -0.000079459 14 6 -0.014222018 -0.005857038 0.005264083 15 1 -0.000339484 -0.000499702 -0.000079565 16 1 -0.001882585 -0.000542684 0.000638307 ------------------------------------------------------------------- Cartesian Forces: Max 0.017200241 RMS 0.005009041 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 = 0.000000791 at pt 34 Maximum DWI gradient std dev = 0.003429326 at pt 47 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 2.11652 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724618 -0.659594 -0.281591 2 1 0 2.077503 -1.228047 0.557339 3 1 0 1.450107 -1.224225 -1.148126 4 6 0 1.724799 0.659261 -0.281544 5 1 0 2.077830 1.227557 0.557432 6 1 0 1.450441 1.224031 -1.148037 7 6 0 -1.273323 0.727397 -0.279876 8 1 0 -1.795027 1.204372 -1.089355 9 6 0 -1.273456 -0.727144 -0.279896 10 1 0 -1.795224 -1.203999 -1.089404 11 6 0 -0.550657 1.468861 0.547793 12 1 0 -0.480051 2.533497 0.433174 13 1 0 -0.067865 1.060915 1.409708 14 6 0 -0.550949 -1.468763 0.547772 15 1 0 -0.068111 -1.060928 1.409714 16 1 0 -0.480528 -2.533407 0.433121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073066 0.000000 3 H 1.070068 1.817210 0.000000 4 C 1.318855 2.095246 2.091396 0.000000 5 H 2.095246 2.455604 3.051917 1.073067 0.000000 6 H 2.091397 3.051917 2.448255 1.070069 1.817211 7 C 3.303240 3.968970 3.461178 2.998897 3.490196 8 H 4.063834 4.860530 4.053693 3.652244 4.208500 9 C 2.998836 3.490100 2.901501 3.303280 3.969017 10 H 3.652154 4.208368 3.245926 4.063858 4.860565 11 C 3.224139 3.765718 3.759243 2.553616 2.639558 12 H 3.945539 4.550353 4.510708 2.980763 2.874661 13 H 3.005602 3.250921 3.750816 2.497060 2.314768 14 C 2.553586 2.639469 2.634406 3.224172 3.765729 15 H 2.497090 2.314764 2.978959 3.005650 3.250940 16 H 2.980715 2.874530 2.818094 3.945548 4.550330 6 7 8 9 10 6 H 0.000000 7 C 2.901592 0.000000 8 H 3.246058 1.074680 0.000000 9 C 3.461267 1.454541 2.158243 0.000000 10 H 4.053778 2.158243 2.408371 1.074680 0.000000 11 C 2.634421 1.325538 2.073323 2.455595 3.372469 12 H 2.818108 2.097550 2.411189 3.430705 4.244620 13 H 2.978913 2.102155 3.041215 2.739593 3.789350 14 C 3.759317 2.455595 3.372471 1.325538 2.073323 15 H 3.750884 2.739591 3.789350 2.102154 3.041214 16 H 4.510770 3.430705 4.244624 2.097550 2.411190 11 12 13 14 15 11 C 0.000000 12 H 1.073113 0.000000 13 H 1.068834 1.814390 0.000000 14 C 2.937624 4.004528 2.715801 0.000000 15 H 2.715805 3.747428 2.121844 1.068834 0.000000 16 H 4.004525 5.066904 3.747421 1.073113 1.814391 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): 4.2260183 3.1876655 2.1310834 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 222.1133230195 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= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000507 0.000000 0.000068 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=4723778. 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) = -231.626745533 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0011 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=4699987. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-02 7.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 1.38D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 9.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-12 6.11D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.016094162 0.000411884 -0.004986310 2 1 0.000917798 0.000009091 -0.000276807 3 1 0.000730855 0.000027979 -0.000180153 4 6 0.016090994 -0.000415556 -0.004985298 5 1 0.000917474 -0.000009277 -0.000276714 6 1 0.000730435 -0.000028155 -0.000180006 7 6 -0.002105067 0.001210129 0.000112016 8 1 -0.000307035 -0.000073548 -0.000013234 9 6 -0.002105705 -0.001209309 0.000112518 10 1 -0.000307171 0.000073619 -0.000013101 11 6 -0.013109267 0.005278727 0.004749350 12 1 -0.001825605 0.000482908 0.000605327 13 1 -0.000392725 0.000503733 -0.000011119 14 6 -0.013110581 -0.005276039 0.004749343 15 1 -0.000392695 -0.000503620 -0.000011207 16 1 -0.001825869 -0.000482565 0.000605395 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094162 RMS 0.004646293 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 = 0.000000406 at pt 34 Maximum DWI gradient std dev = 0.002910248 at pt 71 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 2.38115 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743721 -0.659046 -0.287435 2 1 0 2.091085 -1.228077 0.553493 3 1 0 1.460792 -1.224130 -1.151100 4 6 0 1.743898 0.658709 -0.287386 5 1 0 2.091408 1.227584 0.553588 6 1 0 1.461120 1.223934 -1.151010 7 6 0 -1.275953 0.728750 -0.279696 8 1 0 -1.799618 1.203299 -1.089416 9 6 0 -1.276087 -0.728495 -0.279716 10 1 0 -1.799817 -1.202926 -1.089463 11 6 0 -0.566130 1.474969 0.553286 12 1 0 -0.506003 2.540582 0.441574 13 1 0 -0.073454 1.067850 1.410210 14 6 0 -0.566423 -1.474868 0.553264 15 1 0 -0.073699 -1.067862 1.410215 16 1 0 -0.506483 -2.540488 0.441522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073135 0.000000 3 H 1.070181 1.817395 0.000000 4 C 1.317755 2.094654 2.090750 0.000000 5 H 2.094654 2.455661 3.051973 1.073135 0.000000 6 H 2.090750 3.051974 2.448065 1.070181 1.817396 7 C 3.323321 3.982502 3.473162 3.020673 3.504613 8 H 4.082493 4.873224 4.065279 3.673737 4.223758 9 C 3.020616 3.504521 2.914699 3.323358 3.982544 10 H 3.673652 4.223631 3.261260 4.082515 4.873256 11 C 3.255186 3.790415 3.781333 2.590220 2.669027 12 H 3.978734 4.578229 4.536292 3.022397 2.912568 13 H 3.027588 3.269629 3.763960 2.520317 2.333654 14 C 2.590194 2.668943 2.660325 3.255216 3.790423 15 H 2.520349 2.333652 2.989886 3.027632 3.269643 16 H 3.022353 2.912443 2.852965 3.978742 4.578205 6 7 8 9 10 6 H 0.000000 7 C 2.914784 0.000000 8 H 3.261385 1.074741 0.000000 9 C 3.473246 1.457244 2.159057 0.000000 10 H 4.065360 2.159057 2.406225 1.074741 0.000000 11 C 2.660335 1.324595 2.072141 2.460322 3.375164 12 H 2.852973 2.096614 2.409501 3.435135 4.246396 13 H 2.989837 2.101613 3.040743 2.743908 3.792772 14 C 3.781404 2.460322 3.375166 1.324595 2.072141 15 H 3.764023 2.743907 3.792773 2.101612 3.040743 16 H 4.536352 3.435135 4.246399 2.096614 2.409502 11 12 13 14 15 11 C 0.000000 12 H 1.073138 0.000000 13 H 1.069016 1.815019 0.000000 14 C 2.949837 4.017457 2.728148 0.000000 15 H 2.728150 3.761119 2.135712 1.069016 0.000000 16 H 4.017455 5.081070 3.761113 1.073138 1.815020 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): 4.2009366 3.1347799 2.1037913 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 221.3332104241 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= 5.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000484 0.000000 0.000081 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723718. 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) = -231.629259922 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0012 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=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.92D-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= 2.12D-03 1.57D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 1.42D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 9.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-12 6.30D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.014979175 0.000280553 -0.004546183 2 1 0.000946630 0.000008835 -0.000277682 3 1 0.000759491 0.000021063 -0.000189575 4 6 0.014976666 -0.000283903 -0.004545370 5 1 0.000946362 -0.000009029 -0.000277603 6 1 0.000759149 -0.000021241 -0.000189454 7 6 -0.002193309 0.000965967 0.000167221 8 1 -0.000321961 -0.000077759 0.000007061 9 6 -0.002193846 -0.000965216 0.000167646 10 1 -0.000322075 0.000077828 0.000007175 11 6 -0.012015924 0.004691888 0.004244877 12 1 -0.001727680 0.000418694 0.000557595 13 1 -0.000423879 0.000489933 0.000035936 14 6 -0.012017031 -0.004689424 0.004244846 15 1 -0.000423868 -0.000489822 0.000035861 16 1 -0.001727900 -0.000418365 0.000557648 ------------------------------------------------------------------- Cartesian Forces: Max 0.014979175 RMS 0.004285921 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 = 0.000000167 at pt 33 Maximum DWI gradient std dev = 0.002609518 at pt 71 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 2.64579 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762899 -0.658628 -0.293178 2 1 0 2.105981 -1.228065 0.549325 3 1 0 1.472618 -1.224061 -1.154321 4 6 0 1.763074 0.658287 -0.293129 5 1 0 2.106300 1.227570 0.549421 6 1 0 1.472941 1.223862 -1.154229 7 6 0 -1.278910 0.729912 -0.279431 8 1 0 -1.804714 1.202100 -1.089227 9 6 0 -1.279045 -0.729656 -0.279450 10 1 0 -1.804915 -1.201726 -1.089273 11 6 0 -0.581414 1.480797 0.558583 12 1 0 -0.532281 2.547302 0.449829 13 1 0 -0.079917 1.075073 1.411294 14 6 0 -0.581709 -1.480692 0.558562 15 1 0 -0.080162 -1.075082 1.411299 16 1 0 -0.532765 -2.547203 0.449778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073208 0.000000 3 H 1.070302 1.817574 0.000000 4 C 1.316914 2.094191 2.090276 0.000000 5 H 2.094191 2.455635 3.052013 1.073208 0.000000 6 H 2.090276 3.052013 2.447923 1.070302 1.817575 7 C 3.343776 3.997249 3.486309 3.042859 3.520555 8 H 4.101691 4.887136 4.078161 3.695757 4.240501 9 C 3.042805 3.520467 2.929417 3.343810 3.997289 10 H 3.695676 4.240378 3.278254 4.101712 4.887166 11 C 3.286098 3.815772 3.803859 2.626511 2.699633 12 H 4.012219 4.606922 4.562467 3.064151 2.951902 13 H 3.050724 3.290226 3.778725 2.544678 2.354916 14 C 2.626488 2.699553 2.687022 3.286125 3.815777 15 H 2.544710 2.354915 3.002620 3.050764 3.290237 16 H 3.064111 2.951782 2.888841 4.012226 4.606897 6 7 8 9 10 6 H 0.000000 7 C 2.929496 0.000000 8 H 3.278372 1.074803 0.000000 9 C 3.486388 1.459567 2.159571 0.000000 10 H 4.078240 2.159571 2.403826 1.074803 0.000000 11 C 2.687028 1.323857 2.071090 2.464770 3.377619 12 H 2.888843 2.095754 2.407768 3.439180 4.247781 13 H 3.002569 2.101255 3.040340 2.748376 3.796349 14 C 3.803926 2.464770 3.377621 1.323857 2.071090 15 H 3.778784 2.748375 3.796349 2.101255 3.040340 16 H 4.562525 3.439180 4.247784 2.095755 2.407769 11 12 13 14 15 11 C 0.000000 12 H 1.073162 0.000000 13 H 1.069218 1.815629 0.000000 14 C 2.961489 4.029765 2.740599 0.000000 15 H 2.740601 3.774984 2.150155 1.069219 0.000000 16 H 4.029763 5.094506 3.774979 1.073162 1.815630 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): 4.1772209 3.0822019 2.0766799 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 220.5561688658 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= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000453 0.000000 0.000086 Rot= 1.000000 0.000000 0.000012 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=4723718. 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) = -231.631586475 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0012 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=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-02 7.97D-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= 2.11D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 1.44D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 9.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-12 6.38D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013888900 0.000189467 -0.004122833 2 1 0.000947942 0.000008427 -0.000271535 3 1 0.000762952 0.000016103 -0.000189961 4 6 0.013886909 -0.000192524 -0.004122181 5 1 0.000947721 -0.000008622 -0.000271469 6 1 0.000762675 -0.000016277 -0.000189862 7 6 -0.002269377 0.000773818 0.000227106 8 1 -0.000323950 -0.000078755 0.000019468 9 6 -0.002269833 -0.000773123 0.000227462 10 1 -0.000324045 0.000078821 0.000019565 11 6 -0.010962276 0.004121765 0.003767700 12 1 -0.001602202 0.000355678 0.000501488 13 1 -0.000439914 0.000463372 0.000067967 14 6 -0.010963204 -0.004119518 0.003767653 15 1 -0.000439915 -0.000463263 0.000067902 16 1 -0.001602382 -0.000355369 0.000501530 ------------------------------------------------------------------- Cartesian Forces: Max 0.013888900 RMS 0.003937656 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 = 0.000000016 at pt 33 Maximum DWI gradient std dev = 0.002443835 at pt 71 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 2.91043 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782187 -0.658307 -0.298823 2 1 0 2.122012 -1.228026 0.544902 3 1 0 1.485392 -1.224011 -1.157721 4 6 0 1.782359 0.657962 -0.298773 5 1 0 2.122328 1.227526 0.544999 6 1 0 1.485711 1.223809 -1.157628 7 6 0 -1.282230 0.730919 -0.279063 8 1 0 -1.810205 1.200806 -1.088866 9 6 0 -1.282366 -0.730662 -0.279082 10 1 0 -1.810407 -1.200430 -1.088910 11 6 0 -0.596524 1.486322 0.563685 12 1 0 -0.558531 2.553592 0.457808 13 1 0 -0.087168 1.082428 1.412867 14 6 0 -0.596820 -1.486214 0.563663 15 1 0 -0.087413 -1.082436 1.412870 16 1 0 -0.559018 -2.553488 0.457757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073282 0.000000 3 H 1.070427 1.817754 0.000000 4 C 1.316269 2.093825 2.089929 0.000000 5 H 2.093824 2.455552 3.052045 1.073282 0.000000 6 H 2.089929 3.052045 2.447820 1.070427 1.817755 7 C 3.364668 4.013135 3.500503 3.065521 3.537897 8 H 4.121377 4.902117 4.092118 3.718258 4.258526 9 C 3.065470 3.537812 2.945485 3.364700 4.013172 10 H 3.718181 4.258407 3.296601 4.121396 4.902146 11 C 3.316869 3.841676 3.826684 2.662536 2.731205 12 H 4.045707 4.636112 4.588882 3.105736 2.992166 13 H 3.074822 3.312406 3.794803 2.570022 2.378260 14 C 2.662515 2.731128 2.714317 3.316893 3.841679 15 H 2.570055 2.378261 3.016902 3.074858 3.312413 16 H 3.105699 2.992051 2.925216 4.045713 4.636087 6 7 8 9 10 6 H 0.000000 7 C 2.945559 0.000000 8 H 3.296714 1.074863 0.000000 9 C 3.500579 1.461581 2.159845 0.000000 10 H 4.092194 2.159845 2.401236 1.074863 0.000000 11 C 2.714320 1.323273 2.070136 2.468938 3.379825 12 H 2.925215 2.094960 2.406017 3.442858 4.248789 13 H 3.016849 2.101037 3.039989 2.752904 3.799984 14 C 3.826748 2.468938 3.379827 1.323273 2.070136 15 H 3.794857 2.752904 3.799985 2.101037 3.039989 16 H 4.588939 3.442858 4.248792 2.094960 2.406017 11 12 13 14 15 11 C 0.000000 12 H 1.073182 0.000000 13 H 1.069431 1.816217 0.000000 14 C 2.972536 4.041374 2.752965 0.000000 15 H 2.752967 3.788772 2.164864 1.069432 0.000000 16 H 4.041373 5.107080 3.788768 1.073182 1.816218 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): 4.1549479 3.0299787 2.0497762 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 219.7847683617 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= 5.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000415 0.000000 0.000084 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723718. 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) = -231.633728516 A.U. after 10 cycles NFock= 10 Conv=0.38D-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=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-02 8.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.65D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 1.22D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 9.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-12 6.35D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 300 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 0.012841456 0.000125785 -0.003722651 2 1 0.000930707 0.000007828 -0.000260914 3 1 0.000748731 0.000012580 -0.000184211 4 6 0.012839874 -0.000128574 -0.003722127 5 1 0.000930526 -0.000008021 -0.000260858 6 1 0.000748506 -0.000012748 -0.000184130 7 6 -0.002335870 0.000622429 0.000284139 8 1 -0.000316873 -0.000076925 0.000025739 9 6 -0.002336256 -0.000621776 0.000284433 10 1 -0.000316953 0.000076989 0.000025821 11 6 -0.009960310 0.003580625 0.003325926 12 1 -0.001460601 0.000297131 0.000442020 13 1 -0.000445548 0.000428006 0.000089473 14 6 -0.009961083 -0.003578583 0.003325871 15 1 -0.000445557 -0.000427900 0.000089416 16 1 -0.001460747 -0.000296846 0.000442054 ------------------------------------------------------------------- Cartesian Forces: Max 0.012841456 RMS 0.003606783 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 = 0.000000082 at pt 15 Maximum DWI gradient std dev = 0.002347120 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 3.17507 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801611 -0.658061 -0.304371 2 1 0 2.139053 -1.227967 0.540274 3 1 0 1.498961 -1.223974 -1.161243 4 6 0 1.801782 0.657712 -0.304320 5 1 0 2.139366 1.227465 0.540372 6 1 0 1.499277 1.223770 -1.161148 7 6 0 -1.285951 0.731799 -0.278582 8 1 0 -1.816005 1.199448 -1.088399 9 6 0 -1.286087 -0.731541 -0.278600 10 1 0 -1.816208 -1.199071 -1.088442 11 6 0 -0.611462 1.491523 0.568591 12 1 0 -0.584444 2.559407 0.465407 13 1 0 -0.095151 1.089774 1.414859 14 6 0 -0.611759 -1.491412 0.568569 15 1 0 -0.095396 -1.089780 1.414861 16 1 0 -0.584933 -2.559298 0.465357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073353 0.000000 3 H 1.070553 1.817937 0.000000 4 C 1.315773 2.093532 2.089679 0.000000 5 H 2.093532 2.455432 3.052076 1.073353 0.000000 6 H 2.089679 3.052076 2.447744 1.070553 1.817938 7 C 3.386062 4.030119 3.515661 3.088729 3.556566 8 H 4.141520 4.918069 4.106979 3.741208 4.277690 9 C 3.088680 3.556484 2.962776 3.386092 4.030155 10 H 3.741133 4.277575 3.316062 4.141538 4.918097 11 C 3.347491 3.868044 3.849693 2.698325 2.763616 12 H 4.078960 4.665538 4.615250 3.146902 3.032957 13 H 3.099740 3.335940 3.811945 2.596268 2.403487 14 C 2.698306 2.763543 2.742063 3.347514 3.868045 15 H 2.596301 2.403489 3.032539 3.099774 3.335943 16 H 3.146868 3.032846 2.961677 4.078966 4.665512 6 7 8 9 10 6 H 0.000000 7 C 2.962845 0.000000 8 H 3.316168 1.074922 0.000000 9 C 3.515734 1.463341 2.159932 0.000000 10 H 4.107053 2.159932 2.398519 1.074922 0.000000 11 C 2.742062 1.322807 2.069262 2.472826 3.381785 12 H 2.961671 2.094226 2.404276 3.446185 4.249453 13 H 3.032485 2.100926 3.039682 2.757412 3.803599 14 C 3.849754 2.472826 3.381787 1.322807 2.069262 15 H 3.811996 2.757412 3.803600 2.100926 3.039682 16 H 4.615306 3.446185 4.249455 2.094226 2.404277 11 12 13 14 15 11 C 0.000000 12 H 1.073197 0.000000 13 H 1.069649 1.816779 0.000000 14 C 2.982936 4.052225 2.765070 0.000000 15 H 2.765072 3.802262 2.179555 1.069649 0.000000 16 H 4.052223 5.118705 3.802258 1.073197 1.816779 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): 4.1341686 2.9781398 2.0230981 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 219.0207060286 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= 5.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000370 0.000000 0.000077 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=4723628. 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) = -231.635692911 A.U. after 10 cycles NFock= 10 Conv=0.34D-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=4699777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-02 8.07D-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= 2.08D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 9.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-12 6.22D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 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 0.011846555 0.000081107 -0.003348856 2 1 0.000901394 0.000007102 -0.000247647 3 1 0.000722391 0.000010080 -0.000174388 4 6 0.011845296 -0.000083651 -0.003348436 5 1 0.000901245 -0.000007288 -0.000247601 6 1 0.000722209 -0.000010240 -0.000174322 7 6 -0.002392203 0.000502472 0.000333601 8 1 -0.000303941 -0.000072745 0.000027624 9 6 -0.002392530 -0.000501852 0.000333844 10 1 -0.000304008 0.000072806 0.000027693 11 6 -0.009016986 0.003075274 0.002922901 12 1 -0.001312106 0.000244819 0.000382975 13 1 -0.000443726 0.000386973 0.000103407 14 6 -0.009017626 -0.003073426 0.002922842 15 1 -0.000443738 -0.000386870 0.000103358 16 1 -0.001312223 -0.000244561 0.000383003 ------------------------------------------------------------------- Cartesian Forces: Max 0.011846555 RMS 0.003296145 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 = 0.000000140 at pt 68 Maximum DWI gradient std dev = 0.002272744 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 3.43971 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821194 -0.657873 -0.309822 2 1 0 2.157015 -1.227898 0.535476 3 1 0 1.513198 -1.223947 -1.164837 4 6 0 1.821362 0.657520 -0.309770 5 1 0 2.157324 1.227391 0.535575 6 1 0 1.513510 1.223740 -1.164741 7 6 0 -1.290110 0.732574 -0.277982 8 1 0 -1.822049 1.198063 -1.087882 9 6 0 -1.290247 -0.732315 -0.278000 10 1 0 -1.822254 -1.197685 -1.087923 11 6 0 -0.626226 1.496379 0.573304 12 1 0 -0.609755 2.564721 0.472555 13 1 0 -0.103827 1.096978 1.417217 14 6 0 -0.626524 -1.496265 0.573282 15 1 0 -0.104073 -1.096982 1.417219 16 1 0 -0.610246 -2.564607 0.472506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073420 0.000000 3 H 1.070679 1.818125 0.000000 4 C 1.315393 2.093299 2.089503 0.000000 5 H 2.093299 2.455289 3.052108 1.073421 0.000000 6 H 2.089503 3.052108 2.447687 1.070679 1.818126 7 C 3.408016 4.048188 3.531716 3.112540 3.576524 8 H 4.162102 4.934929 4.122611 3.764584 4.297893 9 C 3.112494 3.576444 2.981188 3.408043 4.048222 10 H 3.764512 4.297780 3.336442 4.162120 4.934955 11 C 3.377955 3.894810 3.872782 2.733897 2.796771 12 H 4.111780 4.694989 4.641335 3.187441 3.073947 13 H 3.125360 3.360643 3.829944 2.623350 2.430455 14 C 2.733880 2.796701 2.770131 3.377975 3.894809 15 H 2.623383 2.430458 3.049376 3.125391 3.360643 16 H 3.187409 3.073840 2.997878 4.111785 4.694963 6 7 8 9 10 6 H 0.000000 7 C 2.981253 0.000000 8 H 3.336543 1.074977 0.000000 9 C 3.531786 1.464888 2.159879 0.000000 10 H 4.122684 2.159879 2.395747 1.074977 0.000000 11 C 2.770127 1.322433 2.068459 2.476432 3.383509 12 H 2.997870 2.093550 2.402577 3.449180 4.249817 13 H 3.049321 2.100895 3.039412 2.761823 3.807124 14 C 3.872841 2.476432 3.383511 1.322433 2.068459 15 H 3.829992 2.761823 3.807125 2.100894 3.039412 16 H 4.641389 3.449181 4.249818 2.093550 2.402577 11 12 13 14 15 11 C 0.000000 12 H 1.073208 0.000000 13 H 1.069865 1.817310 0.000000 14 C 2.992644 4.062269 2.776752 0.000000 15 H 2.776753 3.815255 2.193960 1.069866 0.000000 16 H 4.062268 5.129328 3.815252 1.073208 1.817311 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): 4.1149211 2.9267121 1.9966621 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 218.2652529149 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= 6.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000319 0.000000 0.000065 Rot= 1.000000 0.000000 0.000016 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=4723628. 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) = -231.637488898 A.U. after 9 cycles NFock= 9 Conv=0.94D-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=4699777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-02 8.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.71D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.30D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 8.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-12 6.00D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 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 0.010909224 0.000049850 -0.003002879 2 1 0.000864578 0.000006334 -0.000233023 3 1 0.000687970 0.000008296 -0.000161943 4 6 0.010908222 -0.000052169 -0.003002543 5 1 0.000864456 -0.000006511 -0.000232985 6 1 0.000687822 -0.000008446 -0.000161890 7 6 -0.002436254 0.000406669 0.000372686 8 1 -0.000287745 -0.000066748 0.000026716 9 6 -0.002436530 -0.000406073 0.000372884 10 1 -0.000287800 0.000066805 0.000026773 11 6 -0.008136503 0.002609634 0.002559398 12 1 -0.001163971 0.000199428 0.000327124 13 1 -0.000436182 0.000342808 0.000111620 14 6 -0.008137029 -0.002607968 0.002559340 15 1 -0.000436195 -0.000342709 0.000111578 16 1 -0.001164064 -0.000199198 0.000327146 ------------------------------------------------------------------- Cartesian Forces: Max 0.010909224 RMS 0.003007168 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 = 0.000000177 at pt 68 Maximum DWI gradient std dev = 0.002192127 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 3.70435 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840949 -0.657731 -0.315172 2 1 0 2.175835 -1.227822 0.530532 3 1 0 1.527991 -1.223927 -1.168458 4 6 0 1.841116 0.657373 -0.315120 5 1 0 2.176142 1.227311 0.530632 6 1 0 1.528300 1.223716 -1.168361 7 6 0 -1.294740 0.733258 -0.277264 8 1 0 -1.828296 1.196686 -1.087351 9 6 0 -1.294877 -0.732999 -0.277282 10 1 0 -1.828502 -1.196307 -1.087391 11 6 0 -0.640806 1.500867 0.577826 12 1 0 -0.634248 2.569521 0.479212 13 1 0 -0.113156 1.103914 1.419894 14 6 0 -0.641105 -1.500750 0.577804 15 1 0 -0.113401 -1.103916 1.419895 16 1 0 -0.634742 -2.569403 0.479163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073484 0.000000 3 H 1.070803 1.818319 0.000000 4 C 1.315104 2.093114 2.089384 0.000000 5 H 2.093113 2.455133 3.052143 1.073484 0.000000 6 H 2.089384 3.052143 2.447643 1.070803 1.818320 7 C 3.430574 4.067341 3.548607 3.137002 3.597750 8 H 4.183119 4.952660 4.138914 3.788374 4.319066 9 C 3.136958 3.597674 3.000632 3.430600 4.067372 10 H 3.788306 4.318956 3.357585 4.183136 4.952686 11 C 3.408240 3.921918 3.895855 2.769254 2.830593 12 H 4.144008 4.724300 4.666942 3.227181 3.114878 13 H 3.151567 3.386360 3.848607 2.651198 2.459045 14 C 2.769238 2.830526 2.798400 3.408259 3.921916 15 H 2.651231 2.459049 3.067269 3.151595 3.386358 16 H 3.227151 3.114774 3.033541 4.144013 4.724273 6 7 8 9 10 6 H 0.000000 7 C 3.000693 0.000000 8 H 3.357683 1.075029 0.000000 9 C 3.548674 1.466257 2.159729 0.000000 10 H 4.138984 2.159729 2.392993 1.075029 0.000000 11 C 2.798393 1.322131 2.067722 2.479753 3.385013 12 H 3.033530 2.092933 2.400947 3.451862 4.249935 13 H 3.067213 2.100922 3.039176 2.766066 3.810500 14 C 3.895912 2.479753 3.385014 1.322131 2.067721 15 H 3.848652 2.766066 3.810500 2.100922 3.039176 16 H 4.666995 3.451862 4.249937 2.092933 2.400947 11 12 13 14 15 11 C 0.000000 12 H 1.073215 0.000000 13 H 1.070077 1.817807 0.000000 14 C 3.001617 4.071471 2.787853 0.000000 15 H 2.787854 3.827572 2.207830 1.070077 0.000000 16 H 4.071470 5.138924 3.827569 1.073215 1.817808 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): 4.0972354 2.8757293 1.9704868 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 217.5195054603 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= 6.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000263 0.000000 0.000051 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723546. 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) = -231.639127240 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4699675. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-02 8.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.74D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 1.33D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 8.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-12 5.69D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010031745 0.000028113 -0.002685083 2 1 0.000823478 0.000005606 -0.000217952 3 1 0.000648414 0.000007018 -0.000147908 4 6 0.010030946 -0.000030228 -0.002684815 5 1 0.000823379 -0.000005775 -0.000217921 6 1 0.000648295 -0.000007159 -0.000147865 7 6 -0.002465476 0.000329473 0.000400000 8 1 -0.000270272 -0.000059496 0.000024323 9 6 -0.002465707 -0.000328897 0.000400161 10 1 -0.000270318 0.000059550 0.000024371 11 6 -0.007321283 0.002186035 0.002234754 12 1 -0.001021690 0.000160900 0.000276358 13 1 -0.000424011 0.000297644 0.000115269 14 6 -0.007321712 -0.002184539 0.002234700 15 1 -0.000424024 -0.000297549 0.000115232 16 1 -0.001021764 -0.000160697 0.000276376 ------------------------------------------------------------------- Cartesian Forces: Max 0.010031745 RMS 0.002740376 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 = 0.000000199 at pt 68 Maximum DWI gradient std dev = 0.002094353 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 3.96899 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860882 -0.657625 -0.320417 2 1 0 2.195467 -1.227743 0.525463 3 1 0 1.543235 -1.223911 -1.172062 4 6 0 1.861046 0.657263 -0.320365 5 1 0 2.195772 1.227228 0.525563 6 1 0 1.543542 1.223697 -1.171964 7 6 0 -1.299868 0.733866 -0.276433 8 1 0 -1.834725 1.195353 -1.086832 9 6 0 -1.300005 -0.733605 -0.276450 10 1 0 -1.834932 -1.194973 -1.086871 11 6 0 -0.655190 1.504967 0.582160 12 1 0 -0.657759 2.573807 0.485365 13 1 0 -0.123088 1.110467 1.422838 14 6 0 -0.655490 -1.504847 0.582138 15 1 0 -0.123334 -1.110467 1.422838 16 1 0 -0.658255 -2.573685 0.485317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073543 0.000000 3 H 1.070923 1.818519 0.000000 4 C 1.314889 2.092966 2.089308 0.000000 5 H 2.092966 2.454971 3.052182 1.073543 0.000000 6 H 2.089308 3.052182 2.447608 1.070924 1.818519 7 C 3.453769 4.087580 3.566269 3.162147 3.620235 8 H 4.204572 4.971250 4.155805 3.812576 4.341168 9 C 3.162105 3.620160 3.021016 3.453794 4.087609 10 H 3.812510 4.341061 3.379365 4.204589 4.971275 11 C 3.438324 3.949324 3.918819 2.804389 2.865018 12 H 4.175523 4.753345 4.691919 3.265995 3.155556 13 H 3.178243 3.412947 3.867747 2.679728 2.489146 14 C 2.804375 2.864952 2.826753 3.438341 3.949321 15 H 2.679761 2.489151 3.086070 3.178269 3.412942 16 H 3.265967 3.155455 3.068444 4.175527 4.753318 6 7 8 9 10 6 H 0.000000 7 C 3.021074 0.000000 8 H 3.379458 1.075077 0.000000 9 C 3.566334 1.467472 2.159520 0.000000 10 H 4.155874 2.159520 2.390326 1.075077 0.000000 11 C 2.826745 1.321888 2.067051 2.482782 3.386316 12 H 3.068431 2.092373 2.399414 3.454247 4.249867 13 H 3.086013 2.100990 3.038972 2.770075 3.813674 14 C 3.918873 2.482782 3.386317 1.321888 2.067051 15 H 3.867789 2.770075 3.813674 2.100990 3.038972 16 H 4.691971 3.454247 4.249868 2.092373 2.399415 11 12 13 14 15 11 C 0.000000 12 H 1.073217 0.000000 13 H 1.070281 1.818266 0.000000 14 C 3.009815 4.079803 2.798232 0.000000 15 H 2.798232 3.839055 2.220934 1.070282 0.000000 16 H 4.079803 5.147492 3.839053 1.073217 1.818267 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): 4.0811323 2.8252353 1.9445942 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 216.7845010213 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= 6.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000204 0.000000 0.000037 Rot= 1.000000 0.000000 0.000019 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=4723492. 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) = -231.640619567 A.U. after 9 cycles NFock= 9 Conv=0.71D-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=4699611. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-02 8.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.77D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 7.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-12 5.32D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009214654 0.000013236 -0.002395144 2 1 0.000780393 0.000004967 -0.000203078 3 1 0.000605870 0.000006101 -0.000133015 4 6 0.009214016 -0.000015163 -0.002394931 5 1 0.000780311 -0.000005125 -0.000203053 6 1 0.000605773 -0.000006232 -0.000132981 7 6 -0.002477662 0.000266877 0.000415356 8 1 -0.000252981 -0.000051550 0.000021483 9 6 -0.002477855 -0.000266318 0.000415487 10 1 -0.000253019 0.000051601 0.000021523 11 6 -0.006572433 0.001805823 0.001947243 12 1 -0.000889187 0.000128713 0.000231792 13 1 -0.000407922 0.000253235 0.000115174 14 6 -0.006572778 -0.001804483 0.001947194 15 1 -0.000407934 -0.000253145 0.000115143 16 1 -0.000889245 -0.000128536 0.000231807 ------------------------------------------------------------------- Cartesian Forces: Max 0.009214654 RMS 0.002495659 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 = 0.000000209 at pt 45 Maximum DWI gradient std dev = 0.001976619 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.23363 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880989 -0.657549 -0.325553 2 1 0 2.215876 -1.227662 0.520279 3 1 0 1.558827 -1.223898 -1.175605 4 6 0 1.881153 0.657183 -0.325499 5 1 0 2.216179 1.227144 0.520380 6 1 0 1.559132 1.223680 -1.175506 7 6 0 -1.305508 0.734407 -0.275497 8 1 0 -1.841335 1.194097 -1.086334 9 6 0 -1.305646 -0.734145 -0.275514 10 1 0 -1.841543 -1.193716 -1.086372 11 6 0 -0.669362 1.508663 0.586310 12 1 0 -0.680176 2.577587 0.491030 13 1 0 -0.133560 1.116536 1.425994 14 6 0 -0.669663 -1.508541 0.586288 15 1 0 -0.133806 -1.116533 1.425994 16 1 0 -0.680673 -2.577460 0.490982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073597 0.000000 3 H 1.071041 1.818722 0.000000 4 C 1.314731 2.092850 2.089267 0.000000 5 H 2.092850 2.454806 3.052225 1.073597 0.000000 6 H 2.089267 3.052225 2.447578 1.071041 1.818723 7 C 3.477616 4.108908 3.584629 3.187989 3.643967 8 H 4.226474 4.990700 4.173221 3.837195 4.364177 9 C 3.187948 3.643894 3.042241 3.477640 4.108936 10 H 3.837131 4.364073 3.401675 4.226490 4.990724 11 C 3.468179 3.976989 3.941581 2.839286 2.899992 12 H 4.206243 4.782039 4.716153 3.303798 3.195846 13 H 3.205262 3.440267 3.887174 2.708838 2.520644 14 C 2.839272 2.899929 2.855076 3.468195 3.976984 15 H 2.708871 2.520650 3.105616 3.205286 3.440260 16 H 3.303771 3.195749 3.102420 4.206247 4.782011 6 7 8 9 10 6 H 0.000000 7 C 3.042296 0.000000 8 H 3.401765 1.075119 0.000000 9 C 3.584692 1.468552 2.159284 0.000000 10 H 4.173289 2.159284 2.387813 1.075120 0.000000 11 C 2.855065 1.321690 2.066448 2.485515 3.387436 12 H 3.102404 2.091870 2.398002 3.456352 4.249670 13 H 3.105558 2.101085 3.038800 2.773794 3.816603 14 C 3.941634 2.485515 3.387437 1.321690 2.066448 15 H 3.887215 2.773794 3.816603 2.101085 3.038800 16 H 4.716204 3.456353 4.249672 2.091870 2.398002 11 12 13 14 15 11 C 0.000000 12 H 1.073216 0.000000 13 H 1.070476 1.818686 0.000000 14 C 3.017204 4.087252 2.807765 0.000000 15 H 2.807766 3.849572 2.233069 1.070476 0.000000 16 H 4.087251 5.155048 3.849570 1.073216 1.818686 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): 4.0666205 2.7752851 1.9190087 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 216.0612421070 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= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000142 0.000000 0.000022 Rot= 1.000000 0.000000 0.000020 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=4723434. 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) = -231.641977832 A.U. after 9 cycles NFock= 9 Conv=0.63D-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=4699531. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-02 8.23D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 8.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-12 5.71D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.008457270 0.000003223 -0.002132241 2 1 0.000736949 0.000004449 -0.000188864 3 1 0.000561929 0.000005457 -0.000117792 4 6 0.008456760 -0.000004979 -0.002132073 5 1 0.000736882 -0.000004598 -0.000188844 6 1 0.000561851 -0.000005577 -0.000117764 7 6 -0.002471446 0.000215882 0.000419575 8 1 -0.000236815 -0.000043428 0.000018891 9 6 -0.002471606 -0.000215339 0.000419681 10 1 -0.000236847 0.000043475 0.000018923 11 6 -0.005889763 0.001469519 0.001694456 12 1 -0.000768963 0.000102109 0.000193843 13 1 -0.000388573 0.000211047 0.000111984 14 6 -0.005890039 -0.001468321 0.001694413 15 1 -0.000388583 -0.000210963 0.000111958 16 1 -0.000769009 -0.000101955 0.000193855 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457270 RMS 0.002272408 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= -0.0000008898 Current lowest Hessian eigenvalue = 0.0000000009 Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.001846645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.49826 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901264 -0.657495 -0.330572 2 1 0 2.237038 -1.227582 0.514989 3 1 0 1.574664 -1.223886 -1.179044 4 6 0 1.901426 0.657125 -0.330518 5 1 0 2.237339 1.227059 0.515090 6 1 0 1.574966 1.223665 -1.178944 7 6 0 -1.311666 0.734888 -0.274470 8 1 0 -1.848143 1.192946 -1.085850 9 6 0 -1.311804 -0.734625 -0.274487 10 1 0 -1.848352 -1.192563 -1.085887 11 6 0 -0.683309 1.511945 0.590278 12 1 0 -0.701440 2.580877 0.496244 13 1 0 -0.144491 1.122040 1.429301 14 6 0 -0.683610 -1.511820 0.590256 15 1 0 -0.144737 -1.122034 1.429299 16 1 0 -0.701938 -2.580746 0.496196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073646 0.000000 3 H 1.071154 1.818928 0.000000 4 C 1.314620 2.092758 2.089251 0.000000 5 H 2.092758 2.454641 3.052271 1.073646 0.000000 6 H 2.089251 3.052271 2.447551 1.071154 1.818929 7 C 3.502114 4.131323 3.603602 3.214522 3.668934 8 H 4.248839 5.011022 4.191106 3.862241 4.388091 9 C 3.214483 3.668863 3.064196 3.502136 4.131350 10 H 3.862178 4.387988 3.424427 4.248855 5.011045 11 C 3.497779 4.004885 3.964053 2.873925 2.935473 12 H 4.236124 4.810339 4.739563 3.340549 3.235676 13 H 3.232493 3.468194 3.906702 2.738409 2.553414 14 C 2.873912 2.935412 2.883250 3.497794 4.004879 15 H 2.738442 2.553420 3.125726 3.232515 3.468185 16 H 3.340524 3.235581 3.135349 4.236127 4.810310 6 7 8 9 10 6 H 0.000000 7 C 3.064249 0.000000 8 H 3.424513 1.075157 0.000000 9 C 3.603663 1.469513 2.159051 0.000000 10 H 4.191173 2.159051 2.385510 1.075157 0.000000 11 C 2.883238 1.321529 2.065915 2.487951 3.388396 12 H 3.135332 2.091423 2.396727 3.458196 4.249400 13 H 3.125668 2.101195 3.038658 2.777178 3.819254 14 C 3.964104 2.487952 3.388396 1.321529 2.065915 15 H 3.906740 2.777178 3.819254 2.101194 3.038658 16 H 4.739613 3.458197 4.249401 2.091423 2.396727 11 12 13 14 15 11 C 0.000000 12 H 1.073213 0.000000 13 H 1.070659 1.819064 0.000000 14 C 3.023765 4.093815 2.816356 0.000000 15 H 2.816357 3.859023 2.244074 1.070659 0.000000 16 H 4.093815 5.161623 3.859022 1.073213 1.819064 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): 4.0536917 2.7259428 1.8937552 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 215.3506630846 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= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000082 0.000000 0.000009 Rot= 1.000000 0.000000 0.000020 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=4723260. 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) = -231.643213883 A.U. after 9 cycles NFock= 9 Conv=0.56D-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=4699299. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-02 8.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-10 8.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 6.06D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.22D-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 0.007757977 -0.000003384 -0.001895166 2 1 0.000694285 0.000004070 -0.000175635 3 1 0.000517774 0.000005028 -0.000102609 4 6 0.007757570 0.000001783 -0.001895033 5 1 0.000694231 -0.000004210 -0.000175619 6 1 0.000517711 -0.000005139 -0.000102587 7 6 -0.002446513 0.000174267 0.000414273 8 1 -0.000222274 -0.000035567 0.000016942 9 6 -0.002446644 -0.000173741 0.000414358 10 1 -0.000222300 0.000035612 0.000016968 11 6 -0.005271877 0.001176829 0.001473417 12 1 -0.000662266 0.000080270 0.000162340 13 1 -0.000366635 0.000172219 0.000106322 14 6 -0.005272094 -0.001175760 0.001473380 15 1 -0.000366643 -0.000172141 0.000106301 16 1 -0.000662302 -0.000080137 0.000162349 ------------------------------------------------------------------- Cartesian Forces: Max 0.007757977 RMS 0.002069619 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 = 0.000000206 at pt 45 Maximum DWI gradient std dev = 0.001716053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.76290 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921691 -0.657461 -0.335469 2 1 0 2.258933 -1.227502 0.509595 3 1 0 1.590639 -1.223875 -1.182334 4 6 0 1.921852 0.657086 -0.335415 5 1 0 2.259233 1.226975 0.509696 6 1 0 1.590939 1.223651 -1.182234 7 6 0 -1.318336 0.735318 -0.273365 8 1 0 -1.855177 1.191921 -1.085365 9 6 0 -1.318474 -0.735053 -0.273381 10 1 0 -1.855387 -1.191537 -1.085402 11 6 0 -0.697018 1.514811 0.594070 12 1 0 -0.721541 2.583699 0.501058 13 1 0 -0.155788 1.126922 1.432692 14 6 0 -0.697320 -1.514683 0.594048 15 1 0 -0.156034 -1.126914 1.432690 16 1 0 -0.722040 -2.583564 0.501010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073691 0.000000 3 H 1.071262 1.819136 0.000000 4 C 1.314546 2.092686 2.089256 0.000000 5 H 2.092686 2.454477 3.052319 1.073691 0.000000 6 H 2.089256 3.052319 2.447527 1.071262 1.819136 7 C 3.527245 4.154821 3.623092 3.241726 3.695120 8 H 4.271684 5.032237 4.209409 3.887727 4.412916 9 C 3.241688 3.695051 3.086759 3.527267 4.154847 10 H 3.887667 4.412815 3.447540 4.271700 5.032259 11 C 3.527101 4.032997 3.986150 2.908284 2.971429 12 H 4.265157 4.838238 4.762101 3.376248 3.275025 13 H 3.259805 3.496612 3.926145 2.768309 2.587327 14 C 2.908272 2.971369 2.911160 3.527115 4.032990 15 H 2.768341 2.587333 3.146207 3.259825 3.496602 16 H 3.376223 3.274932 3.167157 4.265159 4.838209 6 7 8 9 10 6 H 0.000000 7 C 3.086810 0.000000 8 H 3.447624 1.075188 0.000000 9 C 3.623151 1.470370 2.158841 0.000000 10 H 4.209474 2.158841 2.383458 1.075189 0.000000 11 C 2.911147 1.321397 2.065453 2.490094 3.389213 12 H 3.167139 2.091031 2.395604 3.459797 4.249102 13 H 3.146149 2.101309 3.038546 2.780193 3.821607 14 C 3.986199 2.490094 3.389213 1.321397 2.065452 15 H 3.926181 2.780193 3.821607 2.101309 3.038546 16 H 4.762150 3.459797 4.249102 2.091031 2.395604 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.070829 1.819400 0.000000 14 C 3.029495 4.099508 2.823943 0.000000 15 H 2.823944 3.867348 2.253835 1.070829 0.000000 16 H 4.099508 5.167263 3.867347 1.073207 1.819401 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): 4.0423170 2.6772773 1.8688569 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 214.6535698085 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= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000023 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723178. 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) = -231.644339107 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=4699197. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-02 8.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 8.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 6.35D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007114399 -0.000007671 -0.001682395 2 1 0.000653167 0.000003841 -0.000163612 3 1 0.000474271 0.000004783 -0.000087711 4 6 0.007114074 0.000006212 -0.001682291 5 1 0.000653123 -0.000003972 -0.000163599 6 1 0.000474220 -0.000004884 -0.000087693 7 6 -0.002403629 0.000140336 0.000401580 8 1 -0.000209499 -0.000028308 0.000015781 9 6 -0.002403736 -0.000139827 0.000401648 10 1 -0.000209520 0.000028350 0.000015802 11 6 -0.004716198 0.000926594 0.001280786 12 1 -0.000569301 0.000062435 0.000136670 13 1 -0.000342835 0.000137551 0.000098809 14 6 -0.004716366 -0.000925641 0.001280756 15 1 -0.000342841 -0.000137479 0.000098792 16 1 -0.000569329 -0.000062321 0.000136677 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114399 RMS 0.001885985 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 = 0.000000197 at pt 45 Maximum DWI gradient std dev = 0.001598300 at pt 71 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 5.02754 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942251 -0.657440 -0.340238 2 1 0 2.281552 -1.227422 0.504093 3 1 0 1.606645 -1.223865 -1.185433 4 6 0 1.942412 0.657061 -0.340184 5 1 0 2.281851 1.226891 0.504195 6 1 0 1.606944 1.223638 -1.185333 7 6 0 -1.325500 0.735700 -0.272196 8 1 0 -1.862473 1.191034 -1.084856 9 6 0 -1.325639 -0.735433 -0.272212 10 1 0 -1.862684 -1.190648 -1.084892 11 6 0 -0.710480 1.517270 0.597688 12 1 0 -0.740512 2.586083 0.505529 13 1 0 -0.167351 1.131153 1.436101 14 6 0 -0.710782 -1.517139 0.597665 15 1 0 -0.167597 -1.131143 1.436099 16 1 0 -0.741012 -2.585944 0.505482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073732 0.000000 3 H 1.071365 1.819344 0.000000 4 C 1.314502 2.092630 2.089275 0.000000 5 H 2.092630 2.454313 3.052368 1.073732 0.000000 6 H 2.089275 3.052368 2.447503 1.071365 1.819344 7 C 3.552980 4.179390 3.642990 3.269565 3.722504 8 H 4.295025 5.054368 4.228077 3.913670 4.438670 9 C 3.269529 3.722436 3.109796 3.553001 4.179415 10 H 3.913611 4.438572 3.470944 4.295040 5.054390 11 C 3.556129 4.061324 4.007794 2.942345 3.007841 12 H 4.293365 4.865768 4.783744 3.410929 3.313922 13 H 3.287076 3.525428 3.945328 2.798402 2.622252 14 C 2.942334 3.007783 2.938693 3.556142 4.061316 15 H 2.798433 2.622258 3.166854 3.287095 3.525417 16 H 3.410905 3.313832 3.197804 4.293367 4.865739 6 7 8 9 10 6 H 0.000000 7 C 3.109844 0.000000 8 H 3.471025 1.075214 0.000000 9 C 3.643047 1.471133 2.158671 0.000000 10 H 4.228142 2.158671 2.381683 1.075214 0.000000 11 C 2.938679 1.321287 2.065060 2.491951 3.389907 12 H 3.197784 2.090690 2.394637 3.461174 4.248812 13 H 3.166795 2.101422 3.038462 2.782825 3.823653 14 C 4.007841 2.491951 3.389908 1.321287 2.065060 15 H 3.945363 2.782825 3.823654 2.101422 3.038462 16 H 4.783792 3.461174 4.248813 2.090690 2.394637 11 12 13 14 15 11 C 0.000000 12 H 1.073199 0.000000 13 H 1.070987 1.819697 0.000000 14 C 3.034409 4.104363 2.830503 0.000000 15 H 2.830503 3.874527 2.262297 1.070987 0.000000 16 H 4.104363 5.172026 3.874526 1.073199 1.819697 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): 4.0324441 2.6293586 1.8443322 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 213.9705774996 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= 6.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000033 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000015 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=4723062. 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) = -231.645364187 A.U. after 9 cycles NFock= 9 Conv=0.46D-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=4699037. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-02 8.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-10 9.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 6.60D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.006523549 -0.000010448 -0.001492162 2 1 0.000614065 0.000003772 -0.000152934 3 1 0.000432047 0.000004707 -0.000073239 4 6 0.006523290 0.000009118 -0.001492081 5 1 0.000614029 -0.000003894 -0.000152923 6 1 0.000432006 -0.000004799 -0.000073225 7 6 -0.002344494 0.000112747 0.000383815 8 1 -0.000198378 -0.000021876 0.000015370 9 6 -0.002344579 -0.000112257 0.000383868 10 1 -0.000198395 0.000021916 0.000015387 11 6 -0.004219097 0.000716767 0.001113069 12 1 -0.000489475 0.000047957 0.000115952 13 1 -0.000317919 0.000107503 0.000090057 14 6 -0.004219228 -0.000715918 0.001113045 15 1 -0.000317924 -0.000107437 0.000090043 16 1 -0.000489496 -0.000047859 0.000115958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523549 RMS 0.001719985 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 = 0.000000184 at pt 45 Maximum DWI gradient std dev = 0.001507424 at pt 71 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 5.29218 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962926 -0.657431 -0.344875 2 1 0 2.304893 -1.227344 0.498475 3 1 0 1.622576 -1.223854 -1.188296 4 6 0 1.963086 0.657048 -0.344821 5 1 0 2.305190 1.226807 0.498577 6 1 0 1.622874 1.223624 -1.188195 7 6 0 -1.333136 0.736041 -0.270975 8 1 0 -1.870067 1.190291 -1.084297 9 6 0 -1.333275 -0.735773 -0.270991 10 1 0 -1.870278 -1.189903 -1.084332 11 6 0 -0.723690 1.519340 0.601135 12 1 0 -0.758418 2.588063 0.509712 13 1 0 -0.179078 1.134736 1.439466 14 6 0 -0.723993 -1.519206 0.601113 15 1 0 -0.179324 -1.134723 1.439463 16 1 0 -0.758919 -2.587921 0.509665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073769 0.000000 3 H 1.071463 1.819551 0.000000 4 C 1.314480 2.092585 2.089305 0.000000 5 H 2.092585 2.454151 3.052417 1.073769 0.000000 6 H 2.089305 3.052417 2.447478 1.071463 1.819552 7 C 3.579281 4.205019 3.663182 3.297995 3.751064 8 H 4.318873 5.077442 4.247054 3.940081 4.465378 9 C 3.297960 3.750998 3.133165 3.579301 4.205043 10 H 3.940023 4.465281 3.494566 4.318888 5.077463 11 C 3.584854 4.089881 4.028913 2.976096 3.044702 12 H 4.320795 4.892988 4.804486 3.444652 3.352437 13 H 3.314200 3.554574 3.964094 2.828556 2.658070 14 C 2.976085 3.044646 2.965738 3.584866 4.089872 15 H 2.828588 2.658077 3.187461 3.314217 3.554561 16 H 3.444629 3.352348 3.227270 4.320797 4.892958 6 7 8 9 10 6 H 0.000000 7 C 3.133213 0.000000 8 H 3.494645 1.075235 0.000000 9 C 3.663238 1.471814 2.158549 0.000000 10 H 4.247118 2.158549 2.380194 1.075235 0.000000 11 C 2.965723 1.321195 2.064736 2.493538 3.390496 12 H 3.227249 2.090397 2.393825 3.462347 4.248558 13 H 3.187402 2.101528 3.038406 2.785074 3.825397 14 C 4.028960 2.493538 3.390496 1.321195 2.064736 15 H 3.964127 2.785074 3.825397 2.101528 3.038406 16 H 4.804533 3.462347 4.248558 2.090397 2.393825 11 12 13 14 15 11 C 0.000000 12 H 1.073189 0.000000 13 H 1.071131 1.819955 0.000000 14 C 3.038545 4.108430 2.836050 0.000000 15 H 2.836050 3.880583 2.269460 1.071131 0.000000 16 H 4.108430 5.175984 3.880583 1.073189 1.819955 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): 4.0239978 2.5822530 1.8201937 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 213.3020671806 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= 6.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000083 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000012 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=4723062. 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) = -231.646298938 A.U. after 9 cycles NFock= 9 Conv=0.43D-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=4699037. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-02 8.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-05 1.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-10 9.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 6.81D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.005981988 -0.000012319 -0.001322533 2 1 0.000577227 0.000003876 -0.000143683 3 1 0.000391535 0.000004797 -0.000059249 4 6 0.005981781 0.000011106 -0.001322471 5 1 0.000577198 -0.000003989 -0.000143675 6 1 0.000391502 -0.000004880 -0.000059238 7 6 -0.002271473 0.000090402 0.000363174 8 1 -0.000188654 -0.000016391 0.000015570 9 6 -0.002271540 -0.000089932 0.000363215 10 1 -0.000188667 0.000016429 0.000015582 11 6 -0.003776127 0.000544458 0.000966833 12 1 -0.000421658 0.000036306 0.000099209 13 1 -0.000292604 0.000082212 0.000080625 14 6 -0.003776226 -0.000543700 0.000966814 15 1 -0.000292607 -0.000082152 0.000080614 16 1 -0.000421674 -0.000036221 0.000099213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981988 RMS 0.001569989 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 = 0.000000170 at pt 45 Maximum DWI gradient std dev = 0.001458983 at pt 71 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 5.55682 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983696 -0.657431 -0.349375 2 1 0 2.328961 -1.227266 0.492726 3 1 0 1.638324 -1.223843 -1.190878 4 6 0 1.983855 0.657044 -0.349321 5 1 0 2.329258 1.226725 0.492829 6 1 0 1.638621 1.223609 -1.190777 7 6 0 -1.341212 0.736345 -0.269712 8 1 0 -1.877994 1.189687 -1.083658 9 6 0 -1.341351 -0.736075 -0.269728 10 1 0 -1.878206 -1.189298 -1.083693 11 6 0 -0.736649 1.521049 0.604413 12 1 0 -0.775344 2.589681 0.513652 13 1 0 -0.190872 1.137698 1.442729 14 6 0 -0.736952 -1.520912 0.604391 15 1 0 -0.191118 -1.137682 1.442725 16 1 0 -0.775846 -2.589535 0.513605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073804 0.000000 3 H 1.071555 1.819757 0.000000 4 C 1.314476 2.092550 2.089341 0.000000 5 H 2.092550 2.453991 3.052465 1.073804 0.000000 6 H 2.089341 3.052465 2.447452 1.071555 1.819757 7 C 3.606102 4.231696 3.683548 3.326965 3.780779 8 H 4.343233 5.101483 4.266277 3.966969 4.493067 9 C 3.326931 3.780714 3.156724 3.606122 4.231719 10 H 3.966912 4.492972 3.518333 4.343247 5.101503 11 C 3.613276 4.118698 4.049444 3.009527 3.082022 12 H 4.347512 4.919983 4.824333 3.477497 3.390669 13 H 3.341088 3.584008 3.982301 2.858654 2.694678 14 C 3.009517 3.081967 2.992186 3.613288 4.118688 15 H 2.858685 2.694685 3.207827 3.341105 3.583995 16 H 3.477475 3.390582 3.255549 4.347513 4.919953 6 7 8 9 10 6 H 0.000000 7 C 3.156769 0.000000 8 H 3.518410 1.075250 0.000000 9 C 3.683603 1.472421 2.158478 0.000000 10 H 4.266340 2.158478 2.378985 1.075250 0.000000 11 C 2.992170 1.321118 2.064475 2.494874 3.390993 12 H 3.255527 2.090148 2.393161 3.463337 4.248352 13 H 3.207768 2.101623 3.038374 2.786958 3.826854 14 C 4.049490 2.494874 3.390993 1.321118 2.064475 15 H 3.982333 2.786958 3.826854 2.101623 3.038374 16 H 4.824380 3.463337 4.248353 2.090148 2.393161 11 12 13 14 15 11 C 0.000000 12 H 1.073177 0.000000 13 H 1.071262 1.820178 0.000000 14 C 3.041961 4.111774 2.840637 0.000000 15 H 2.840637 3.885580 2.275380 1.071263 0.000000 16 H 4.111773 5.179216 3.885580 1.073177 1.820178 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): 4.0168828 2.5360197 1.7964472 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 212.6481726922 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= 6.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000129 0.000000 -0.000021 Rot= 1.000000 0.000000 0.000007 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=4722946. 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) = -231.647152230 A.U. after 9 cycles NFock= 9 Conv=0.39D-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=4698877. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-02 8.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.88D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 1.46D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-10 9.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 6.98D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.005485993 -0.000013734 -0.001171493 2 1 0.000542730 0.000004170 -0.000135904 3 1 0.000353020 0.000005064 -0.000045721 4 6 0.005485829 0.000012626 -0.001171447 5 1 0.000542706 -0.000004276 -0.000135898 6 1 0.000352994 -0.000005139 -0.000045713 7 6 -0.002187296 0.000072381 0.000341492 8 1 -0.000180016 -0.000011880 0.000016200 9 6 -0.002187348 -0.000071932 0.000341522 10 1 -0.000180026 0.000011916 0.000016209 11 6 -0.003382303 0.000406061 0.000838891 12 1 -0.000364430 0.000027046 0.000085509 13 1 -0.000267513 0.000061541 0.000070985 14 6 -0.003382379 -0.000405384 0.000838877 15 1 -0.000267516 -0.000061486 0.000070978 16 1 -0.000364443 -0.000026973 0.000085512 ------------------------------------------------------------------- Cartesian Forces: Max 0.005485993 RMS 0.001434345 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 = 0.000000154 at pt 45 Maximum DWI gradient std dev = 0.001472894 at pt 71 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 5.82146 # 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 2.004540 -0.657439 -0.353736 2 1 0 2.353773 -1.227189 0.486826 3 1 0 1.653785 -1.223830 -1.193133 4 6 0 2.004699 0.657047 -0.353681 5 1 0 2.354068 1.226643 0.486928 6 1 0 1.654080 1.223593 -1.193032 7 6 0 -1.349697 0.736617 -0.268413 8 1 0 -1.886284 1.189214 -1.082915 9 6 0 -1.349836 -0.736346 -0.268428 10 1 0 -1.886495 -1.188824 -1.082950 11 6 0 -0.749358 1.522433 0.607522 12 1 0 -0.791388 2.590979 0.517381 13 1 0 -0.202645 1.140087 1.445839 14 6 0 -0.749661 -1.522294 0.607500 15 1 0 -0.202891 -1.140070 1.445835 16 1 0 -0.791890 -2.590830 0.517334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073836 0.000000 3 H 1.071642 1.819961 0.000000 4 C 1.314486 2.092522 2.089383 0.000000 5 H 2.092522 2.453832 3.052511 1.073836 0.000000 6 H 2.089383 3.052511 2.447424 1.071642 1.819961 7 C 3.633398 4.259414 3.703966 3.356422 3.811632 8 H 4.368105 5.126517 4.285675 3.994337 4.521769 9 C 3.356389 3.811569 3.180324 3.633417 4.259436 10 H 3.994281 4.521675 3.542167 4.368119 5.126537 11 C 3.641402 4.147820 4.069326 3.042636 3.119822 12 H 4.373588 4.946855 4.843294 3.509550 3.428737 13 H 3.367675 3.613721 3.999827 2.888593 2.731993 14 C 3.042626 3.119768 3.017931 3.641414 4.147810 15 H 2.888623 2.732000 3.227757 3.367691 3.613707 16 H 3.509529 3.428651 3.282638 4.373590 4.946825 6 7 8 9 10 6 H 0.000000 7 C 3.180368 0.000000 8 H 3.542242 1.075260 0.000000 9 C 3.704020 1.472963 2.158459 0.000000 10 H 4.285737 2.158459 2.378038 1.075260 0.000000 11 C 3.017915 1.321051 2.064271 2.495986 3.391414 12 H 3.282616 2.089938 2.392633 3.464167 4.248203 13 H 3.227699 2.101708 3.038364 2.788505 3.828048 14 C 4.069371 2.495986 3.391414 1.321051 2.064271 15 H 3.999858 2.788505 3.828048 2.101708 3.038364 16 H 4.843341 3.464167 4.248203 2.089938 2.392633 11 12 13 14 15 11 C 0.000000 12 H 1.073165 0.000000 13 H 1.071382 1.820368 0.000000 14 C 3.044727 4.114472 2.844348 0.000000 15 H 2.844348 3.889612 2.280157 1.071382 0.000000 16 H 4.114472 5.181809 3.889612 1.073165 1.820368 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): 4.0109893 2.4907086 1.7730924 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 212.0088012781 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= 6.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000170 0.000000 -0.000023 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722918. 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) = -231.647931987 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0019 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=4698839. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-02 8.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 1.46D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 9.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-12 7.12D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.005031733 -0.000015036 -0.001037027 2 1 0.000510525 0.000004680 -0.000129620 3 1 0.000316673 0.000005528 -0.000032577 4 6 0.005031603 0.000014024 -0.001036993 5 1 0.000510506 -0.000004779 -0.000129616 6 1 0.000316652 -0.000005596 -0.000032571 7 6 -0.002094775 0.000057907 0.000320110 8 1 -0.000172171 -0.000008299 0.000017089 9 6 -0.002094813 -0.000057480 0.000320131 10 1 -0.000172178 0.000008334 0.000017096 11 6 -0.003032419 0.000297453 0.000726433 12 1 -0.000316283 0.000019807 0.000074061 13 1 -0.000243140 0.000045131 0.000061501 14 6 -0.003032478 -0.000296848 0.000726424 15 1 -0.000243143 -0.000045082 0.000061496 16 1 -0.000316292 -0.000019744 0.000074063 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031733 RMS 0.001311466 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 = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.001577161 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 6.08610 # 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 2.025442 -0.657451 -0.357954 2 1 0 2.379354 -1.227113 0.480746 3 1 0 1.668850 -1.223816 -1.195012 4 6 0 2.025600 0.657055 -0.357899 5 1 0 2.379649 1.226562 0.480849 6 1 0 1.669145 1.223576 -1.194910 7 6 0 -1.358556 0.736861 -0.267079 8 1 0 -1.894958 1.188858 -1.082045 9 6 0 -1.358696 -0.736587 -0.267095 10 1 0 -1.895170 -1.188465 -1.082079 11 6 0 -0.761823 1.523534 0.610460 12 1 0 -0.806647 2.592003 0.520918 13 1 0 -0.214318 1.141972 1.448756 14 6 0 -0.762126 -1.523392 0.610438 15 1 0 -0.214565 -1.141952 1.448752 16 1 0 -0.807150 -2.591851 0.520871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073865 0.000000 3 H 1.071724 1.820163 0.000000 4 C 1.314506 2.092500 2.089427 0.000000 5 H 2.092500 2.453674 3.052556 1.073866 0.000000 6 H 2.089427 3.052556 2.447392 1.071724 1.820163 7 C 3.661121 4.288171 3.724313 3.386315 3.843616 8 H 4.393484 5.152570 4.305170 4.022186 4.551519 9 C 3.386282 3.843553 3.203820 3.661140 4.288193 10 H 4.022131 4.551426 3.565985 4.393498 5.152590 11 C 3.669246 4.177305 4.088500 3.075424 3.158138 12 H 4.399102 4.973717 4.861376 3.540899 3.466773 13 H 3.393913 3.643726 4.016563 2.918284 2.769957 14 C 3.075414 3.158085 3.042867 3.669257 4.177294 15 H 2.918314 2.769965 3.247067 3.393929 3.643712 16 H 3.540878 3.466688 3.308527 4.399102 4.973687 6 7 8 9 10 6 H 0.000000 7 C 3.203863 0.000000 8 H 3.566059 1.075267 0.000000 9 C 3.724366 1.473448 2.158485 0.000000 10 H 4.305231 2.158485 2.377323 1.075267 0.000000 11 C 3.042851 1.320993 2.064117 2.496900 3.391770 12 H 3.308505 2.089760 2.392223 3.464857 4.248108 13 H 3.247008 2.101781 3.038372 2.789754 3.829011 14 C 4.088544 2.496900 3.391771 1.320993 2.064117 15 H 4.016594 2.789754 3.829011 2.101781 3.038372 16 H 4.861422 3.464858 4.248109 2.089760 2.392223 11 12 13 14 15 11 C 0.000000 12 H 1.073151 0.000000 13 H 1.071489 1.820529 0.000000 14 C 3.046926 4.116610 2.847286 0.000000 15 H 2.847286 3.892795 2.283924 1.071490 0.000000 16 H 4.116610 5.183855 3.892795 1.073151 1.820529 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): 4.0062001 2.4463595 1.7501239 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 211.3836827783 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= 6.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000205 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000006 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=4722860. 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) = -231.648645227 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0019 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=4698759. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-02 8.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 1.46D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 1.01D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 7.23D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004615426 -0.000016497 -0.000917195 2 1 0.000480480 0.000005442 -0.000124857 3 1 0.000282585 0.000006222 -0.000019686 4 6 0.004615325 0.000015572 -0.000917171 5 1 0.000480465 -0.000005535 -0.000124853 6 1 0.000282567 -0.000006283 -0.000019681 7 6 -0.001996585 0.000046318 0.000299860 8 1 -0.000164880 -0.000005556 0.000018101 9 6 -0.001996612 -0.000045913 0.000299873 10 1 -0.000164884 0.000005589 0.000018105 11 6 -0.002721320 0.000214234 0.000627078 12 1 -0.000275758 0.000014260 0.000064258 13 1 -0.000219836 0.000032478 0.000052420 14 6 -0.002721368 -0.000213693 0.000627072 15 1 -0.000219839 -0.000032434 0.000052417 16 1 -0.000275765 -0.000014206 0.000064259 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615426 RMS 0.001199881 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 = 0.000000124 at pt 45 Maximum DWI gradient std dev = 0.001807236 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 6.35074 # 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 2.046385 -0.657467 -0.362027 2 1 0 2.405740 -1.227037 0.474455 3 1 0 1.683416 -1.223799 -1.196461 4 6 0 2.046542 0.657068 -0.361972 5 1 0 2.406034 1.226481 0.474558 6 1 0 1.683710 1.223556 -1.196359 7 6 0 -1.367759 0.737079 -0.265712 8 1 0 -1.904037 1.188600 -1.081028 9 6 0 -1.367899 -0.736804 -0.265728 10 1 0 -1.904249 -1.188206 -1.081062 11 6 0 -0.774049 1.524395 0.613224 12 1 0 -0.821215 2.592798 0.524269 13 1 0 -0.225824 1.143425 1.451443 14 6 0 -0.774353 -1.524251 0.613201 15 1 0 -0.226071 -1.143403 1.451438 16 1 0 -0.821718 -2.592643 0.524222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073894 0.000000 3 H 1.071801 1.820363 0.000000 4 C 1.314535 2.092483 2.089472 0.000000 5 H 2.092483 2.453518 3.052598 1.073894 0.000000 6 H 2.089472 3.052598 2.447355 1.071801 1.820363 7 C 3.689230 4.317974 3.744464 3.416596 3.876729 8 H 4.419362 5.179673 4.324675 4.050512 4.582357 9 C 3.416563 3.876668 3.227065 3.689248 4.317995 10 H 4.050457 4.582264 3.589697 4.419376 5.179692 11 C 3.696821 4.207219 4.106904 3.107893 3.197015 12 H 4.424124 5.000686 4.878576 3.571625 3.504915 13 H 3.419769 3.674061 4.032411 2.947655 2.808537 14 C 3.107884 3.196964 3.066884 3.696831 4.207209 15 H 2.947685 2.808545 3.265574 3.419785 3.674047 16 H 3.571605 3.504831 3.333194 4.424125 5.000656 6 7 8 9 10 6 H 0.000000 7 C 3.227108 0.000000 8 H 3.589770 1.075269 0.000000 9 C 3.744516 1.473884 2.158551 0.000000 10 H 4.324736 2.158551 2.376807 1.075269 0.000000 11 C 3.066867 1.320941 2.064006 2.497646 3.392073 12 H 3.333171 2.089611 2.391914 3.465431 4.248064 13 H 3.265516 2.101845 3.038395 2.790747 3.829777 14 C 4.106948 2.497646 3.392073 1.320941 2.064006 15 H 4.032442 2.790747 3.829777 2.101845 3.038395 16 H 4.878621 3.465431 4.248064 2.089611 2.391914 11 12 13 14 15 11 C 0.000000 12 H 1.073137 0.000000 13 H 1.071587 1.820666 0.000000 14 C 3.048645 4.118276 2.849566 0.000000 15 H 2.849566 3.895258 2.286827 1.071587 0.000000 16 H 4.118276 5.185442 3.895258 1.073137 1.820666 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): 4.0023981 2.4030023 1.7275332 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 210.7724374356 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= 6.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000236 0.000000 -0.000027 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=4722832. 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) = -231.649298149 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0019 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=4698721. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-02 8.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 1.52D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 1.46D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 1.02D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 7.31D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.004233473 -0.000018351 -0.000810186 2 1 0.000452407 0.000006503 -0.000121652 3 1 0.000250796 0.000007192 -0.000006870 4 6 0.004233396 0.000017506 -0.000810169 5 1 0.000452394 -0.000006589 -0.000121650 6 1 0.000250782 -0.000007246 -0.000006866 7 6 -0.001895134 0.000037059 0.000281131 8 1 -0.000157976 -0.000003531 0.000019137 9 6 -0.001895150 -0.000036677 0.000281138 10 1 -0.000157977 0.000003563 0.000019139 11 6 -0.002444129 0.000151979 0.000538867 12 1 -0.000241537 0.000010103 0.000055673 13 1 -0.000197815 0.000022997 0.000043886 14 6 -0.002444169 -0.000151494 0.000538865 15 1 -0.000197819 -0.000022958 0.000043885 16 1 -0.000241541 -0.000010055 0.000055673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233473 RMS 0.001098273 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 = 0.000000110 at pt 45 Maximum DWI gradient std dev = 0.002207964 at pt 17 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.61539 # 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 2.067354 -0.657487 -0.365952 2 1 0 2.432977 -1.226962 0.467909 3 1 0 1.697372 -1.223780 -1.197419 4 6 0 2.067511 0.657083 -0.365897 5 1 0 2.433270 1.226401 0.468012 6 1 0 1.697665 1.223534 -1.197317 7 6 0 -1.377277 0.737277 -0.264311 8 1 0 -1.913535 1.188425 -1.079846 9 6 0 -1.377416 -0.737000 -0.264326 10 1 0 -1.913747 -1.188029 -1.079880 11 6 0 -0.786042 1.525058 0.615808 12 1 0 -0.835178 2.593406 0.527431 13 1 0 -0.237103 1.144523 1.453870 14 6 0 -0.786346 -1.524912 0.615786 15 1 0 -0.237351 -1.144499 1.453866 16 1 0 -0.835681 -2.593249 0.527384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073921 0.000000 3 H 1.071873 1.820561 0.000000 4 C 1.314570 2.092469 2.089516 0.000000 5 H 2.092468 2.453363 3.052637 1.073921 0.000000 6 H 2.089516 3.052637 2.447313 1.071873 1.820562 7 C 3.717684 4.348841 3.764293 3.447218 3.910985 8 H 4.445729 5.207860 4.344100 4.079310 4.614328 9 C 3.447186 3.910924 3.249914 3.717702 4.348861 10 H 4.079256 4.614236 3.613209 4.445742 5.207878 11 C 3.724141 4.237638 4.124470 3.140047 3.236513 12 H 4.448722 5.027882 4.894878 3.601803 3.543301 13 H 3.445216 3.704779 4.047269 2.976642 2.847721 14 C 3.140038 3.236462 3.089863 3.724151 4.237628 15 H 2.976673 2.847729 3.283101 3.445231 3.704766 16 H 3.601782 3.543219 3.356598 4.448723 5.027852 6 7 8 9 10 6 H 0.000000 7 C 3.249956 0.000000 8 H 3.613280 1.075270 0.000000 9 C 3.764344 1.474276 2.158646 0.000000 10 H 4.344160 2.158646 2.376454 1.075270 0.000000 11 C 3.089845 1.320896 2.063929 2.498252 3.392332 12 H 3.356576 2.089484 2.391687 3.465906 4.248060 13 H 3.283042 2.101901 3.038431 2.791530 3.830381 14 C 4.124513 2.498252 3.392332 1.320896 2.063929 15 H 4.047300 2.791530 3.830381 2.101901 3.038431 16 H 4.894923 3.465906 4.248060 2.089484 2.391687 11 12 13 14 15 11 C 0.000000 12 H 1.073123 0.000000 13 H 1.071675 1.820781 0.000000 14 C 3.049970 4.119555 2.851304 0.000000 15 H 2.851304 3.897129 2.289022 1.071675 0.000000 16 H 4.119555 5.186655 3.897128 1.073123 1.820781 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): 3.9994743 2.3606583 1.7053111 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 210.1746505837 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= 6.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000263 0.000000 -0.000028 Rot= 1.000000 0.000000 -0.000022 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=4722610. 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) = -231.649896230 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0020 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=4698445. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-02 8.55D-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= 1.99D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 1.53D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 1.47D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 1.02D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-12 7.37D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.003882555 -0.000020822 -0.000714358 2 1 0.000426079 0.000007923 -0.000120079 3 1 0.000221325 0.000008500 0.000006093 4 6 0.003882497 0.000020050 -0.000714348 5 1 0.000426069 -0.000008004 -0.000120078 6 1 0.000221314 -0.000008548 0.000006095 7 6 -0.001792489 0.000029672 0.000263987 8 1 -0.000151356 -0.000002092 0.000020140 9 6 -0.001792495 -0.000029312 0.000263987 10 1 -0.000151355 0.000002123 0.000020139 11 6 -0.002196394 0.000106476 0.000460218 12 1 -0.000212475 0.000007057 0.000048029 13 1 -0.000177182 0.000016089 0.000035962 14 6 -0.002196429 -0.000106042 0.000460220 15 1 -0.000177188 -0.000016054 0.000035963 16 1 -0.000212478 -0.000007015 0.000048029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882555 RMS 0.001005495 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 = 0.000000098 at pt 45 Maximum DWI gradient std dev = 0.002868847 at pt 17 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.88003 # 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 2.088334 -0.657509 -0.369724 2 1 0 2.461122 -1.226888 0.461060 3 1 0 1.710606 -1.223757 -1.197819 4 6 0 2.088491 0.657101 -0.369669 5 1 0 2.461415 1.226321 0.461163 6 1 0 1.710898 1.223508 -1.197717 7 6 0 -1.387082 0.737455 -0.262871 8 1 0 -1.923465 1.188314 -1.078483 9 6 0 -1.387222 -0.737176 -0.262887 10 1 0 -1.923677 -1.187916 -1.078517 11 6 0 -0.797806 1.525563 0.618206 12 1 0 -0.848608 2.593866 0.530397 13 1 0 -0.248102 1.145339 1.456009 14 6 0 -0.798110 -1.525415 0.618184 15 1 0 -0.248350 -1.145312 1.456005 16 1 0 -0.849112 -2.593706 0.530350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073948 0.000000 3 H 1.071941 1.820759 0.000000 4 C 1.314610 2.092457 2.089559 0.000000 5 H 2.092457 2.453209 3.052674 1.073948 0.000000 6 H 2.089559 3.052674 2.447266 1.071941 1.820759 7 C 3.746447 4.380799 3.783669 3.478142 3.946409 8 H 4.472576 5.237174 4.363347 4.108576 4.647485 9 C 3.478111 3.946349 3.272216 3.746464 4.380819 10 H 4.108522 4.647394 3.636417 4.472588 5.237192 11 C 3.751215 4.268641 4.141116 3.171882 3.276695 12 H 4.472951 5.055421 4.910250 3.631492 3.582070 13 H 3.470229 3.735944 4.061029 3.005186 2.887517 14 C 3.171874 3.276645 3.111675 3.751226 4.268631 15 H 3.005217 2.887526 3.299461 3.470245 3.735931 16 H 3.631471 3.581988 3.378681 4.472951 5.055391 6 7 8 9 10 6 H 0.000000 7 C 3.272257 0.000000 8 H 3.636488 1.075268 0.000000 9 C 3.783720 1.474632 2.158765 0.000000 10 H 4.363406 2.158765 2.376230 1.075268 0.000000 11 C 3.111657 1.320855 2.063880 2.498745 3.392554 12 H 3.378658 2.089376 2.391524 3.466302 4.248088 13 H 3.299402 2.101950 3.038476 2.792143 3.830855 14 C 4.141159 2.498745 3.392554 1.320855 2.063879 15 H 4.061059 2.792143 3.830855 2.101950 3.038476 16 H 4.910295 3.466302 4.248088 2.089376 2.391525 11 12 13 14 15 11 C 0.000000 12 H 1.073109 0.000000 13 H 1.071755 1.820878 0.000000 14 C 3.050978 4.120526 2.852610 0.000000 15 H 2.852610 3.898527 2.290651 1.071755 0.000000 16 H 4.120526 5.187573 3.898527 1.073109 1.820878 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): 3.9973334 2.3193422 1.6834488 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 209.5899439149 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= 6.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000286 0.000000 -0.000029 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=4722498. 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) = -231.650444328 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0020 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=4698309. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-02 8.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 1.47D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-10 1.02D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 7.40D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.003559691 -0.000024143 -0.000628258 2 1 0.000401245 0.000009783 -0.000120253 3 1 0.000194194 0.000010227 0.000019471 4 6 0.003559649 0.000023437 -0.000628253 5 1 0.000401236 -0.000009858 -0.000120253 6 1 0.000194185 -0.000010270 0.000019472 7 6 -0.001690360 0.000023783 0.000248293 8 1 -0.000144966 -0.000001114 0.000021080 9 6 -0.001690357 -0.000023445 0.000248287 10 1 -0.000144963 0.000001143 0.000021078 11 6 -0.001974176 0.000073919 0.000389853 12 1 -0.000187616 0.000004875 0.000041161 13 1 -0.000157964 0.000011185 0.000028650 14 6 -0.001974209 -0.000073530 0.000389858 15 1 -0.000157971 -0.000011154 0.000028653 16 1 -0.000187618 -0.000004838 0.000041160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559691 RMS 0.000920573 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 = 0.000000088 at pt 45 Maximum DWI gradient std dev = 0.003823904 at pt 17 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.14468 # 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 2.109312 -0.657532 -0.373337 2 1 0 2.490242 -1.226814 0.453847 3 1 0 1.722996 -1.223731 -1.197579 4 6 0 2.109468 0.657120 -0.373282 5 1 0 2.490534 1.226241 0.453950 6 1 0 1.723287 1.223479 -1.197477 7 6 0 -1.397155 0.737618 -0.261392 8 1 0 -1.933841 1.188252 -1.076924 9 6 0 -1.397295 -0.737337 -0.261408 10 1 0 -1.934052 -1.187852 -1.076958 11 6 0 -0.809341 1.525946 0.620411 12 1 0 -0.861568 2.594211 0.533155 13 1 0 -0.258769 1.145936 1.457833 14 6 0 -0.809645 -1.525795 0.620388 15 1 0 -0.259017 -1.145907 1.457830 16 1 0 -0.862071 -2.594049 0.533108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073975 0.000000 3 H 1.072006 1.820957 0.000000 4 C 1.314653 2.092448 2.089600 0.000000 5 H 2.092448 2.453055 3.052708 1.073975 0.000000 6 H 2.089600 3.052708 2.447210 1.072006 1.820958 7 C 3.775485 4.413889 3.802457 3.509332 3.983039 8 H 4.499893 5.267667 4.382313 4.138304 4.681892 9 C 3.509300 3.982979 3.293814 3.775502 4.413909 10 H 4.138250 4.681801 3.659213 4.499905 5.267684 11 C 3.778048 4.300311 4.156746 3.203394 3.317636 12 H 4.496853 5.083419 4.924641 3.660738 3.621353 13 H 3.494780 3.767624 4.073564 3.033228 2.927951 14 C 3.203386 3.317587 3.132175 3.778058 4.300301 15 H 3.033260 2.927961 3.314458 3.494797 3.767612 16 H 3.660718 3.621273 3.399356 4.496853 5.083389 6 7 8 9 10 6 H 0.000000 7 C 3.293855 0.000000 8 H 3.659284 1.075265 0.000000 9 C 3.802507 1.474955 2.158898 0.000000 10 H 4.382371 2.158898 2.376104 1.075265 0.000000 11 C 3.132157 1.320819 2.063851 2.499148 3.392747 12 H 3.399334 2.089282 2.391411 3.466634 4.248140 13 H 3.314398 2.101995 3.038528 2.792624 3.831228 14 C 4.156788 2.499148 3.392747 1.320819 2.063851 15 H 4.073595 2.792624 3.831228 2.101995 3.038528 16 H 4.924685 3.466634 4.248140 2.089282 2.391411 11 12 13 14 15 11 C 0.000000 12 H 1.073095 0.000000 13 H 1.071827 1.820960 0.000000 14 C 3.051740 4.121257 2.853581 0.000000 15 H 2.853581 3.899561 2.291843 1.071827 0.000000 16 H 4.121257 5.188260 3.899561 1.073095 1.820961 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): 3.9958988 2.2790641 1.6619402 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 209.0180362859 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000305 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722408. 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) = -231.650946787 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0020 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=4698183. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-02 8.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 1.47D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-10 1.02D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 7.43D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003262269 -0.000028582 -0.000550627 2 1 0.000377623 0.000012188 -0.000122353 3 1 0.000169452 0.000012481 0.000033582 4 6 0.003262242 0.000027937 -0.000550626 5 1 0.000377615 -0.000012258 -0.000122354 6 1 0.000169444 -0.000012519 0.000033582 7 6 -0.001590121 0.000019095 0.000233830 8 1 -0.000138788 -0.000000482 0.000021954 9 6 -0.001590110 -0.000018779 0.000233819 10 1 -0.000138782 0.000000510 0.000021950 11 6 -0.001774088 0.000051037 0.000326727 12 1 -0.000166177 0.000003341 0.000034971 13 1 -0.000140136 0.000007787 0.000021917 14 6 -0.001774122 -0.000050688 0.000326735 15 1 -0.000140145 -0.000007759 0.000021922 16 1 -0.000166177 -0.000003309 0.000034970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262269 RMS 0.000842691 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 = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.005173199 at pt 17 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 7.40932 # 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 2.130270 -0.657557 -0.376784 2 1 0 2.520414 -1.226740 0.446199 3 1 0 1.734412 -1.223700 -1.196605 4 6 0 2.130426 0.657141 -0.376729 5 1 0 2.520706 1.226162 0.446302 6 1 0 1.734703 1.223446 -1.196503 7 6 0 -1.407477 0.737766 -0.259872 8 1 0 -1.944677 1.188227 -1.075154 9 6 0 -1.407616 -0.737483 -0.259887 10 1 0 -1.944888 -1.187825 -1.075189 11 6 0 -0.820644 1.526234 0.622411 12 1 0 -0.874103 2.594469 0.535694 13 1 0 -0.269055 1.146369 1.459315 14 6 0 -0.820948 -1.526081 0.622388 15 1 0 -0.269304 -1.146338 1.459311 16 1 0 -0.874607 -2.594304 0.535647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074003 0.000000 3 H 1.072067 1.821157 0.000000 4 C 1.314698 2.092441 2.089638 0.000000 5 H 2.092441 2.452902 3.052740 1.074003 0.000000 6 H 2.089638 3.052740 2.447146 1.072067 1.821158 7 C 3.804766 4.448162 3.820508 3.540750 4.020924 8 H 4.527674 5.299398 4.400890 4.168491 4.717618 9 C 3.540719 4.020865 3.314541 3.804783 4.448182 10 H 4.168437 4.717527 3.681477 4.527685 5.299415 11 C 3.804632 4.332734 4.171242 3.234566 3.359416 12 H 4.520459 5.111985 4.937977 3.689573 3.661282 13 H 3.518831 3.799894 4.084729 3.060705 2.969062 14 C 3.234558 3.359368 3.151196 3.804642 4.332724 15 H 3.060737 2.969073 3.327875 3.518848 3.799882 16 H 3.689553 3.661202 3.418512 4.520459 5.111955 6 7 8 9 10 6 H 0.000000 7 C 3.314582 0.000000 8 H 3.681549 1.075261 0.000000 9 C 3.820558 1.475250 2.159040 0.000000 10 H 4.400947 2.159040 2.376051 1.075261 0.000000 11 C 3.151178 1.320786 2.063838 2.499480 3.392916 12 H 3.418490 2.089200 2.391334 3.466914 4.248208 13 H 3.327815 2.102037 3.038584 2.793005 3.831525 14 C 4.171284 2.499480 3.392917 1.320786 2.063838 15 H 4.084761 2.793005 3.831525 2.102037 3.038584 16 H 4.938021 3.466914 4.248208 2.089200 2.391334 11 12 13 14 15 11 C 0.000000 12 H 1.073082 0.000000 13 H 1.071893 1.821030 0.000000 14 C 3.052314 4.121804 2.854298 0.000000 15 H 2.854298 3.900319 2.292707 1.071893 0.000000 16 H 4.121804 5.188772 3.900319 1.073082 1.821030 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): 3.9951143 2.2398321 1.6407828 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 208.4587908276 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000323 0.000000 -0.000031 Rot= 1.000000 0.000000 -0.000051 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=4722380. 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) = -231.651407528 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0020 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=4698145. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 1.47D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 1.02D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 7.43D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-15 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.002988054 -0.000034458 -0.000480397 2 1 0.000354896 0.000015272 -0.000126629 3 1 0.000147200 0.000015401 0.000048808 4 6 0.002988039 0.000033870 -0.000480399 5 1 0.000354889 -0.000015337 -0.000126631 6 1 0.000147193 -0.000015435 0.000048807 7 6 -0.001492841 0.000015380 0.000220374 8 1 -0.000132819 -0.000000104 0.000022774 9 6 -0.001492822 -0.000015084 0.000220357 10 1 -0.000132811 0.000000130 0.000022768 11 6 -0.001593287 0.000035155 0.000269970 12 1 -0.000147531 0.000002278 0.000029399 13 1 -0.000123649 0.000005481 0.000015706 14 6 -0.001593322 -0.000034843 0.000269981 15 1 -0.000123660 -0.000005457 0.000015713 16 1 -0.000147530 -0.000002250 0.000029397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988054 RMS 0.000771182 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 = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.007057597 at pt 17 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 7.67397 # 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 2.151190 -0.657583 -0.380055 2 1 0 2.551726 -1.226666 0.438029 3 1 0 1.744712 -1.223664 -1.194783 4 6 0 2.151347 0.657162 -0.380000 5 1 0 2.552018 1.226082 0.438132 6 1 0 1.745003 1.223408 -1.194681 7 6 0 -1.418031 0.737903 -0.258308 8 1 0 -1.955990 1.188228 -1.073159 9 6 0 -1.418170 -0.737618 -0.258324 10 1 0 -1.956200 -1.187823 -1.073194 11 6 0 -0.831707 1.526450 0.624197 12 1 0 -0.886249 2.594660 0.538001 13 1 0 -0.278909 1.146681 1.460422 14 6 0 -0.832011 -1.526295 0.624174 15 1 0 -0.279160 -1.146648 1.460420 16 1 0 -0.886753 -2.594493 0.537954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074033 0.000000 3 H 1.072126 1.821362 0.000000 4 C 1.314745 2.092435 2.089672 0.000000 5 H 2.092435 2.452748 3.052770 1.074033 0.000000 6 H 2.089672 3.052770 2.447072 1.072126 1.821362 7 C 3.834259 4.483680 3.837665 3.572364 4.060128 8 H 4.555913 5.332439 4.418960 4.199133 4.754742 9 C 3.572333 4.060069 3.334220 3.834276 4.483700 10 H 4.199078 4.754651 3.703082 4.555923 5.332455 11 C 3.830953 4.365997 4.184465 3.265376 3.402122 12 H 4.543782 5.141226 4.950161 3.718012 3.701981 13 H 3.542331 3.832827 4.094348 3.087544 3.010902 14 C 3.265368 3.402074 3.168547 3.830963 4.365987 15 H 3.087577 3.010914 3.339474 3.542349 3.832817 16 H 3.717991 3.701901 3.436008 4.543781 5.141196 6 7 8 9 10 6 H 0.000000 7 C 3.334260 0.000000 8 H 3.703154 1.075256 0.000000 9 C 3.837714 1.475520 2.159186 0.000000 10 H 4.419015 2.159186 2.376051 1.075256 0.000000 11 C 3.168530 1.320756 2.063837 2.499757 3.393067 12 H 3.435987 2.089126 2.391283 3.467153 4.248285 13 H 3.339413 2.102077 3.038644 2.793310 3.831765 14 C 4.184507 2.499757 3.393067 1.320756 2.063837 15 H 4.094381 2.793310 3.831765 2.102077 3.038644 16 H 4.950205 3.467153 4.248285 2.089126 2.391283 11 12 13 14 15 11 C 0.000000 12 H 1.073069 0.000000 13 H 1.071953 1.821089 0.000000 14 C 3.052746 4.122213 2.854826 0.000000 15 H 2.854826 3.900872 2.293329 1.071953 0.000000 16 H 4.122213 5.189153 3.900872 1.073069 1.821089 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): 3.9949456 2.2016547 1.6199783 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 207.9122489592 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= 6.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000337 0.000000 -0.000032 Rot= 1.000000 0.000000 -0.000062 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=4722326. 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) = -231.651830134 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0020 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=4698081. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-02 8.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 1.47D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-10 1.02D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 7.43D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-15 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002735168 -0.000042168 -0.000416682 2 1 0.000332698 0.000019208 -0.000133415 3 1 0.000127618 0.000019164 0.000065595 4 6 0.002735164 0.000041631 -0.000416686 5 1 0.000332691 -0.000019267 -0.000133418 6 1 0.000127611 -0.000019196 0.000065593 7 6 -0.001399339 0.000012463 0.000207751 8 1 -0.000127063 0.000000093 0.000023566 9 6 -0.001399311 -0.000012186 0.000207728 10 1 -0.000127052 -0.000000068 0.000023558 11 6 -0.001429441 0.000024186 0.000218837 12 1 -0.000131181 0.000001550 0.000024401 13 1 -0.000108446 0.000003947 0.000009957 14 6 -0.001429480 -0.000023906 0.000218852 15 1 -0.000108459 -0.000003926 0.000009966 16 1 -0.000131179 -0.000001525 0.000024398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735168 RMS 0.000705513 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 = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.009673089 at pt 17 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 7.93861 # 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 2.172051 -0.657609 -0.383138 2 1 0 2.584272 -1.226592 0.429235 3 1 0 1.753742 -1.223621 -1.191979 4 6 0 2.172207 0.657185 -0.383083 5 1 0 2.584563 1.226001 0.429338 6 1 0 1.754033 1.223364 -1.191877 7 6 0 -1.428805 0.738028 -0.256700 8 1 0 -1.967797 1.188247 -1.070920 9 6 0 -1.428944 -0.737741 -0.256716 10 1 0 -1.968006 -1.187840 -1.070956 11 6 0 -0.842517 1.526614 0.625755 12 1 0 -0.898028 2.594803 0.540065 13 1 0 -0.288277 1.146904 1.461123 14 6 0 -0.842822 -1.526457 0.625733 15 1 0 -0.288529 -1.146870 1.461121 16 1 0 -0.898531 -2.594633 0.540018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074065 0.000000 3 H 1.072183 1.821572 0.000000 4 C 1.314794 2.092432 2.089703 0.000000 5 H 2.092432 2.452592 3.052799 1.074065 0.000000 6 H 2.089703 3.052799 2.446985 1.072184 1.821573 7 C 3.863930 4.520511 3.853754 3.604136 4.100718 8 H 4.584601 5.366865 4.436396 4.230222 4.793348 9 C 3.604104 4.100659 3.352653 3.863946 4.520530 10 H 4.230167 4.793257 3.723887 4.584610 5.366880 11 C 3.856983 4.400187 4.196250 3.295789 3.445842 12 H 4.566823 5.171243 4.961071 3.746052 3.743571 13 H 3.565218 3.866499 4.102217 3.113664 3.053531 14 C 3.295781 3.445795 3.184012 3.856994 4.400178 15 H 3.113699 3.053544 3.348985 3.565238 3.866491 16 H 3.746031 3.743491 3.451672 4.566823 5.171213 6 7 8 9 10 6 H 0.000000 7 C 3.352695 0.000000 8 H 3.723960 1.075251 0.000000 9 C 3.853803 1.475770 2.159333 0.000000 10 H 4.436451 2.159333 2.376086 1.075251 0.000000 11 C 3.183994 1.320730 2.063845 2.499991 3.393201 12 H 3.451651 2.089060 2.391251 3.467360 4.248368 13 H 3.348923 2.102117 3.038706 2.793560 3.831963 14 C 4.196293 2.499991 3.393201 1.320730 2.063845 15 H 4.102251 2.793560 3.831963 2.102117 3.038706 16 H 4.961114 3.467360 4.248368 2.089060 2.391251 11 12 13 14 15 11 C 0.000000 12 H 1.073057 0.000000 13 H 1.072008 1.821140 0.000000 14 C 3.053071 4.122520 2.855216 0.000000 15 H 2.855216 3.901275 2.293774 1.072008 0.000000 16 H 4.122520 5.189436 3.901275 1.073057 1.821140 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): 3.9953787 2.1645431 1.5995334 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 207.3786539675 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= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000350 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722132. 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) = -231.652217928 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 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=4697801. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 8.72D-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= 1.97D-03 1.98D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 1.47D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 1.02D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 7.42D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.19D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002502077 -0.000052189 -0.000358758 2 1 0.000310574 0.000024218 -0.000143143 3 1 0.000110997 0.000023998 0.000084472 4 6 0.002502084 0.000051699 -0.000358764 5 1 0.000310568 -0.000024272 -0.000143147 6 1 0.000110991 -0.000024026 0.000084469 7 6 -0.001310169 0.000010223 0.000195830 8 1 -0.000121540 0.000000160 0.000024350 9 6 -0.001310131 -0.000009964 0.000195800 10 1 -0.000121526 -0.000000136 0.000024339 11 6 -0.001280689 0.000016588 0.000172740 12 1 -0.000116768 0.000001040 0.000019940 13 1 -0.000094478 0.000002952 0.000004583 14 6 -0.001280732 -0.000016338 0.000172758 15 1 -0.000094495 -0.000002933 0.000004595 16 1 -0.000116765 -0.000001017 0.000019937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502084 RMS 0.000645271 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 = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.013282216 at pt 17 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 8.20325 # 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 2.192823 -0.657636 -0.386017 2 1 0 2.618147 -1.226516 0.419693 3 1 0 1.761336 -1.223572 -1.188037 4 6 0 2.192980 0.657208 -0.385962 5 1 0 2.618439 1.225919 0.419795 6 1 0 1.761627 1.223312 -1.187935 7 6 0 -1.439785 0.738145 -0.255050 8 1 0 -1.980116 1.188278 -1.068422 9 6 0 -1.439924 -0.737855 -0.255066 10 1 0 -1.980323 -1.187869 -1.068459 11 6 0 -0.853057 1.526738 0.627071 12 1 0 -0.909452 2.594909 0.541876 13 1 0 -0.297103 1.147064 1.461379 14 6 0 -0.853363 -1.526578 0.627049 15 1 0 -0.297357 -1.147028 1.461379 16 1 0 -0.909955 -2.594737 0.541828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074101 0.000000 3 H 1.072241 1.821793 0.000000 4 C 1.314844 2.092430 2.089730 0.000000 5 H 2.092430 2.452435 3.052827 1.074101 0.000000 6 H 2.089730 3.052827 2.446884 1.072241 1.821793 7 C 3.893738 4.558726 3.868588 3.636023 4.142767 8 H 4.613729 5.402753 4.453065 4.261750 4.833520 9 C 3.635991 4.142708 3.369632 3.893754 4.558745 10 H 4.261693 4.833428 3.743740 4.613737 5.402767 11 C 3.882683 4.435389 4.206408 3.325757 3.490665 12 H 4.589570 5.202132 4.970564 3.773679 3.786166 13 H 3.587416 3.900985 4.108101 3.138971 3.097015 14 C 3.325750 3.490618 3.197342 3.882694 4.435381 15 H 3.139008 3.097030 3.356110 3.587438 3.900979 16 H 3.773657 3.786086 3.465302 4.589569 5.202103 6 7 8 9 10 6 H 0.000000 7 C 3.369673 0.000000 8 H 3.743815 1.075245 0.000000 9 C 3.868637 1.476000 2.159478 0.000000 10 H 4.453118 2.159478 2.376146 1.075245 0.000000 11 C 3.197325 1.320706 2.063859 2.500192 3.393323 12 H 3.465283 2.088999 2.391233 3.467541 4.248453 13 H 3.356046 2.102157 3.038771 2.793769 3.832131 14 C 4.206452 2.500192 3.393323 1.320706 2.063859 15 H 4.108137 2.793769 3.832131 2.102157 3.038771 16 H 4.970607 3.467541 4.248453 2.088999 2.391233 11 12 13 14 15 11 C 0.000000 12 H 1.073047 0.000000 13 H 1.072057 1.821184 0.000000 14 C 3.053316 4.122749 2.855503 0.000000 15 H 2.855503 3.901569 2.294093 1.072057 0.000000 16 H 4.122749 5.189647 3.901569 1.073047 1.821184 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): 3.9964177 2.1285136 1.5794600 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 206.8584639652 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= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000362 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000086 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=4721990. 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) = -231.652574029 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0021 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=4697615. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 8.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.47D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-10 1.01D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 7.40D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 2.31D-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 0.002287531 -0.000065111 -0.000306057 2 1 0.000287996 0.000030559 -0.000156313 3 1 0.000097752 0.000030171 0.000106025 4 6 0.002287547 0.000064665 -0.000306064 5 1 0.000287988 -0.000030607 -0.000156318 6 1 0.000097745 -0.000030198 0.000106020 7 6 -0.001225802 0.000008562 0.000184575 8 1 -0.000116223 0.000000131 0.000025171 9 6 -0.001225754 -0.000008320 0.000184537 10 1 -0.000116206 -0.000000109 0.000025157 11 6 -0.001145576 0.000011238 0.000131094 12 1 -0.000103975 0.000000691 0.000015969 13 1 -0.000081705 0.000002330 -0.000000445 14 6 -0.001145625 -0.000011015 0.000131116 15 1 -0.000081724 -0.000002313 -0.000000430 16 1 -0.000103971 -0.000000672 0.000015964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287547 RMS 0.000590162 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 = 0.000000059 at pt 70 Maximum DWI gradient std dev = 0.018237624 at pt 17 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 8.46788 # 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 2.213474 -0.657664 -0.388677 2 1 0 2.653447 -1.226440 0.409256 3 1 0 1.767320 -1.223514 -1.182771 4 6 0 2.213630 0.657231 -0.388622 5 1 0 2.653739 1.225836 0.409358 6 1 0 1.767611 1.223253 -1.182669 7 6 0 -1.450956 0.738253 -0.253358 8 1 0 -1.992960 1.188318 -1.065647 9 6 0 -1.451095 -0.737962 -0.253375 10 1 0 -1.993166 -1.187906 -1.065686 11 6 0 -0.863304 1.526832 0.628130 12 1 0 -0.920522 2.594989 0.543422 13 1 0 -0.305327 1.147179 1.461154 14 6 0 -0.863610 -1.526670 0.628108 15 1 0 -0.305583 -1.147141 1.461156 16 1 0 -0.921025 -2.594815 0.543373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074142 0.000000 3 H 1.072299 1.822026 0.000000 4 C 1.314895 2.092431 2.089752 0.000000 5 H 2.092430 2.452276 3.052856 1.074142 0.000000 6 H 2.089752 3.052856 2.446767 1.072299 1.822027 7 C 3.923639 4.598392 3.881963 3.667977 4.186341 8 H 4.643277 5.440175 4.468820 4.293695 4.875332 9 C 3.667944 4.186282 3.384927 3.923654 4.598410 10 H 4.293636 4.875239 3.762476 4.643283 5.440186 11 C 3.908002 4.471684 4.214729 3.355222 3.536673 12 H 4.611994 5.233983 4.978473 3.800858 3.829869 13 H 3.608835 3.936356 4.111738 3.163363 3.141422 14 C 3.355216 3.536627 3.208267 3.908014 4.471676 15 H 3.163403 3.141440 3.360522 3.608860 3.936354 16 H 3.800836 3.829789 3.476670 4.611993 5.233953 6 7 8 9 10 6 H 0.000000 7 C 3.384970 0.000000 8 H 3.762554 1.075240 0.000000 9 C 3.882012 1.476215 2.159620 0.000000 10 H 4.468871 2.159620 2.376223 1.075240 0.000000 11 C 3.208250 1.320686 2.063879 2.500367 3.393435 12 H 3.476652 2.088943 2.391224 3.467701 4.248539 13 H 3.360456 2.102198 3.038836 2.793948 3.832276 14 C 4.214774 2.500367 3.393434 1.320686 2.063879 15 H 4.111777 2.793948 3.832276 2.102198 3.038836 16 H 4.978516 3.467701 4.248539 2.088943 2.391224 11 12 13 14 15 11 C 0.000000 12 H 1.073037 0.000000 13 H 1.072103 1.821222 0.000000 14 C 3.053502 4.122922 2.855716 0.000000 15 H 2.855716 3.901784 2.294320 1.072103 0.000000 16 H 4.122922 5.189803 3.901784 1.073037 1.821222 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): 3.9980825 2.0935891 1.5597761 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 206.3523615565 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000371 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000100 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=4721990. 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) = -231.652901412 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 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=4697615. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 8.78D-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= 1.97D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.46D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-10 1.01D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-12 7.38D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-15 2.29D-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 0.002090548 -0.000081617 -0.000258144 2 1 0.000264277 0.000038550 -0.000173512 3 1 0.000088469 0.000038011 0.000130906 4 6 0.002090575 0.000081210 -0.000258152 5 1 0.000264269 -0.000038592 -0.000173519 6 1 0.000088461 -0.000038038 0.000130899 7 6 -0.001146484 0.000007423 0.000173968 8 1 -0.000111117 0.000000025 0.000026051 9 6 -0.001146423 -0.000007197 0.000173921 10 1 -0.000111097 -0.000000005 0.000026033 11 6 -0.001022991 0.000007383 0.000093501 12 1 -0.000092603 0.000000443 0.000012451 13 1 -0.000070107 0.000001975 -0.000005198 14 6 -0.001023048 -0.000007186 0.000093529 15 1 -0.000070130 -0.000001960 -0.000005179 16 1 -0.000092598 -0.000000426 0.000012445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090575 RMS 0.000539996 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 = 0.000000060 at pt 71 Maximum DWI gradient std dev = 0.024974830 at pt 17 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 8.73251 # 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 2.233961 -0.657691 -0.391100 2 1 0 2.690252 -1.226362 0.397756 3 1 0 1.771519 -1.223445 -1.175971 4 6 0 2.234117 0.657255 -0.391045 5 1 0 2.690544 1.225752 0.397857 6 1 0 1.771810 1.223184 -1.175870 7 6 0 -1.462301 0.738354 -0.251627 8 1 0 -2.006338 1.188362 -1.062580 9 6 0 -1.462439 -0.738060 -0.251644 10 1 0 -2.006541 -1.187948 -1.062621 11 6 0 -0.873232 1.526903 0.628914 12 1 0 -0.931233 2.595048 0.544693 13 1 0 -0.312891 1.147261 1.460410 14 6 0 -0.873539 -1.526740 0.628893 15 1 0 -0.313151 -1.147222 1.460414 16 1 0 -0.931735 -2.594872 0.544644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074189 0.000000 3 H 1.072359 1.822278 0.000000 4 C 1.314946 2.092434 2.089770 0.000000 5 H 2.092434 2.452114 3.052885 1.074189 0.000000 6 H 2.089770 3.052885 2.446629 1.072359 1.822278 7 C 3.953574 4.639559 3.893669 3.699935 4.231490 8 H 4.673215 5.479183 4.483512 4.326026 4.918840 9 C 3.699902 4.231430 3.398302 3.953588 4.639577 10 H 4.325964 4.918744 3.779926 4.673218 5.479193 11 C 3.932878 4.509138 4.220988 3.384114 3.583934 12 H 4.634056 5.266871 4.984621 3.827544 3.874765 13 H 3.629380 3.972681 4.112848 3.186729 3.186817 14 C 3.384107 3.583889 3.216497 3.932891 4.509132 15 H 3.186772 3.186838 3.361872 3.629409 3.972683 16 H 3.827521 3.874685 3.485528 4.634054 5.266841 6 7 8 9 10 6 H 0.000000 7 C 3.398346 0.000000 8 H 3.780007 1.075235 0.000000 9 C 3.893717 1.476415 2.159757 0.000000 10 H 4.483560 2.159757 2.376310 1.075235 0.000000 11 C 3.216479 1.320668 2.063903 2.500522 3.393538 12 H 3.485512 2.088892 2.391222 3.467844 4.248624 13 H 3.361802 2.102241 3.038903 2.794106 3.832406 14 C 4.221033 2.500522 3.393538 1.320668 2.063903 15 H 4.112891 2.794106 3.832406 2.102241 3.038903 16 H 4.984663 3.467844 4.248624 2.088892 2.391222 11 12 13 14 15 11 C 0.000000 12 H 1.073028 0.000000 13 H 1.072145 1.821256 0.000000 14 C 3.053644 4.123052 2.855876 0.000000 15 H 2.855876 3.901942 2.294483 1.072145 0.000000 16 H 4.123052 5.189920 3.901942 1.073028 1.821256 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): 4.0004038 2.0598004 1.5405053 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 205.8612458806 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000380 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000115 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=4721990. 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) = -231.653202944 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0021 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=4697615. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 1.46D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 1.00D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 7.35D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-15 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.75D-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 0.001910345 -0.000102450 -0.000214706 2 1 0.000238604 0.000048529 -0.000195316 3 1 0.000083901 0.000047872 0.000159744 4 6 0.001910382 0.000102080 -0.000214715 5 1 0.000238594 -0.000048564 -0.000195324 6 1 0.000083891 -0.000047899 0.000159736 7 6 -0.001072378 0.000006759 0.000164023 8 1 -0.000106195 -0.000000145 0.000027015 9 6 -0.001072302 -0.000006547 0.000163965 10 1 -0.000106171 0.000000164 0.000026992 11 6 -0.000912122 0.000004507 0.000059625 12 1 -0.000082487 0.000000265 0.000009348 13 1 -0.000059683 0.000001820 -0.000009705 14 6 -0.000912188 -0.000004333 0.000059659 15 1 -0.000059710 -0.000001806 -0.000009680 16 1 -0.000082480 -0.000000251 0.000009341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910382 RMS 0.000494695 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 = 0.000000065 at pt 72 Maximum DWI gradient std dev = 0.034004481 at pt 17 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 8.99713 # 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 2.254234 -0.657719 -0.393267 2 1 0 2.728617 -1.226283 0.384997 3 1 0 1.773770 -1.223365 -1.167404 4 6 0 2.254391 0.657278 -0.393212 5 1 0 2.728909 1.225665 0.385098 6 1 0 1.774061 1.223103 -1.167303 7 6 0 -1.473795 0.738449 -0.249860 8 1 0 -2.020246 1.188410 -1.059209 9 6 0 -1.473932 -0.738153 -0.249879 10 1 0 -2.020444 -1.187993 -1.059253 11 6 0 -0.882811 1.526959 0.629410 12 1 0 -0.941573 2.595093 0.545679 13 1 0 -0.319742 1.147321 1.459114 14 6 0 -0.883118 -1.526794 0.629389 15 1 0 -0.320006 -1.147281 1.459120 16 1 0 -0.942074 -2.594915 0.545629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074243 0.000000 3 H 1.072423 1.822551 0.000000 4 C 1.314998 2.092440 2.089782 0.000000 5 H 2.092440 2.451949 3.052917 1.074243 0.000000 6 H 2.089782 3.052917 2.446468 1.072423 1.822551 7 C 3.983472 4.682252 3.903495 3.731823 4.278233 8 H 4.703494 5.519799 4.496990 4.358689 4.964059 9 C 3.731789 4.278172 3.409523 3.983486 4.682270 10 H 4.358624 4.963961 3.795920 4.703494 5.519806 11 C 3.957239 4.547801 4.224955 3.412350 3.632491 12 H 4.655705 5.300852 4.988824 3.853677 3.920913 13 H 3.648950 4.010015 4.111148 3.208958 3.233253 14 C 3.412345 3.632447 3.221737 3.957253 4.547797 15 H 3.209006 3.233278 3.359809 3.648984 4.010023 16 H 3.853652 3.920833 3.491624 4.655703 5.300823 6 7 8 9 10 6 H 0.000000 7 C 3.409568 0.000000 8 H 3.796005 1.075230 0.000000 9 C 3.903543 1.476603 2.159889 0.000000 10 H 4.497035 2.159890 2.376404 1.075230 0.000000 11 C 3.221720 1.320654 2.063931 2.500661 3.393635 12 H 3.491609 2.088844 2.391225 3.467975 4.248707 13 H 3.359735 2.102286 3.038972 2.794248 3.832526 14 C 4.225001 2.500661 3.393635 1.320654 2.063931 15 H 4.111196 2.794248 3.832526 2.102286 3.038972 16 H 4.988866 3.467975 4.248707 2.088844 2.391225 11 12 13 14 15 11 C 0.000000 12 H 1.073021 0.000000 13 H 1.072184 1.821285 0.000000 14 C 3.053753 4.123151 2.855998 0.000000 15 H 2.855998 3.902061 2.294602 1.072184 0.000000 16 H 4.123151 5.190008 3.902061 1.073021 1.821285 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): 4.0034191 2.0271853 1.5216771 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 205.3862060282 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000386 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000131 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=4721766. 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) = -231.653481409 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0021 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=4697335. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.84D-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= 1.96D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-10 9.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 7.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-15 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001746286 -0.000128344 -0.000175533 2 1 0.000210022 0.000060831 -0.000222197 3 1 0.000084963 0.000060105 0.000193051 4 6 0.001746334 0.000128006 -0.000175542 5 1 0.000210009 -0.000060858 -0.000222208 6 1 0.000084950 -0.000060135 0.000193040 7 6 -0.001003533 0.000006528 0.000154752 8 1 -0.000101426 -0.000000375 0.000028070 9 6 -0.001003438 -0.000006328 0.000154680 10 1 -0.000101397 0.000000392 0.000028040 11 6 -0.000812382 0.000002273 0.000029241 12 1 -0.000073506 0.000000137 0.000006627 13 1 -0.000050445 0.000001820 -0.000013976 14 6 -0.000812461 -0.000002121 0.000029283 15 1 -0.000050476 -0.000001807 -0.000013944 16 1 -0.000073498 -0.000000124 0.000006619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746334 RMS 0.000454296 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 = 0.000000086 at pt 39 Maximum DWI gradient std dev = 0.046309539 at pt 96 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 9.26175 # 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 2.274237 -0.657747 -0.395162 2 1 0 2.768552 -1.226203 0.370765 3 1 0 1.773940 -1.223271 -1.156820 4 6 0 2.274394 0.657303 -0.395108 5 1 0 2.768845 1.225577 0.370865 6 1 0 1.774231 1.223008 -1.156720 7 6 0 -1.485406 0.738539 -0.248065 8 1 0 -2.034660 1.188459 -1.055529 9 6 0 -1.485542 -0.738241 -0.248084 10 1 0 -2.034854 -1.188039 -1.055577 11 6 0 -0.892013 1.527003 0.629607 12 1 0 -0.951528 2.595128 0.546375 13 1 0 -0.325838 1.147368 1.457242 14 6 0 -0.892321 -1.526837 0.629586 15 1 0 -0.326107 -1.147327 1.457252 16 1 0 -0.952027 -2.594948 0.546323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074306 0.000000 3 H 1.072491 1.822849 0.000000 4 C 1.315050 2.092450 2.089789 0.000000 5 H 2.092450 2.451780 3.052952 1.074306 0.000000 6 H 2.089789 3.052952 2.446279 1.072492 1.822849 7 C 4.013249 4.726449 3.911249 3.763551 4.326538 8 H 4.734043 5.561992 4.509117 4.391609 5.010952 9 C 3.763515 4.326476 3.418373 4.013262 4.726466 10 H 4.391540 5.010850 3.810301 4.734039 5.561996 11 C 3.981008 4.587688 4.226421 3.439848 3.682348 12 H 4.676884 5.335954 4.990913 3.879192 3.968330 13 H 3.667456 4.048397 4.106375 3.229949 3.280761 14 C 3.439843 3.682304 3.223716 3.981023 4.587685 15 H 3.230003 3.280792 3.354004 3.667497 4.048412 16 H 3.879165 3.968248 3.494723 4.676881 5.335924 6 7 8 9 10 6 H 0.000000 7 C 3.418421 0.000000 8 H 3.810392 1.075225 0.000000 9 C 3.911296 1.476780 2.160017 0.000000 10 H 4.509158 2.160017 2.376499 1.075225 0.000000 11 C 3.223699 1.320643 2.063962 2.500789 3.393727 12 H 3.494711 2.088799 2.391232 3.468095 4.248788 13 H 3.353924 2.102334 3.039043 2.794382 3.832639 14 C 4.226469 2.500789 3.393727 1.320643 2.063962 15 H 4.106429 2.794382 3.832639 2.102334 3.039043 16 H 4.990955 3.468095 4.248788 2.088799 2.391232 11 12 13 14 15 11 C 0.000000 12 H 1.073015 0.000000 13 H 1.072221 1.821311 0.000000 14 C 3.053840 4.123230 2.856097 0.000000 15 H 2.856096 3.902155 2.294695 1.072221 0.000000 16 H 4.123230 5.190076 3.902156 1.073014 1.821311 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): 4.0071654 1.9957861 1.5033253 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 204.9284564464 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000391 0.000000 -0.000032 Rot= 1.000000 0.000000 -0.000148 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=4721736. 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) = -231.653739515 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0021 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=4697293. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 1.62D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 9.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 7.26D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-15 2.19D-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 0.001597809 -0.000159878 -0.000140503 2 1 0.000177498 0.000075720 -0.000254352 3 1 0.000092657 0.000074992 0.000231043 4 6 0.001597870 0.000159570 -0.000140512 5 1 0.000177481 -0.000075738 -0.000254366 6 1 0.000092641 -0.000075026 0.000231029 7 6 -0.000939883 0.000006680 0.000146147 8 1 -0.000096771 -0.000000656 0.000029196 9 6 -0.000939766 -0.000006491 0.000146057 10 1 -0.000096736 0.000000670 0.000029158 11 6 -0.000723356 0.000000464 0.000002237 12 1 -0.000065571 0.000000044 0.000004263 13 1 -0.000042411 0.000001945 -0.000017989 14 6 -0.000723451 -0.000000332 0.000002288 15 1 -0.000042448 -0.000001932 -0.000017947 16 1 -0.000065560 -0.000000034 0.000004251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597870 RMS 0.000418952 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 = 0.000000139 at pt 37 Maximum DWI gradient std dev = 0.062693496 at pt 95 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 9.52636 # 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 2.293909 -0.657776 -0.396775 2 1 0 2.810007 -1.226121 0.354832 3 1 0 1.771952 -1.223161 -1.143968 4 6 0 2.294066 0.657327 -0.396721 5 1 0 2.810300 1.225488 0.354932 6 1 0 1.772244 1.222898 -1.143869 7 6 0 -1.497094 0.738624 -0.246246 8 1 0 -2.049536 1.188508 -1.051547 9 6 0 -1.497228 -0.738323 -0.246267 10 1 0 -2.049722 -1.188085 -1.051600 11 6 0 -0.900813 1.527041 0.629498 12 1 0 -0.961083 2.595158 0.546777 13 1 0 -0.331158 1.147409 1.454787 14 6 0 -0.901123 -1.526872 0.629478 15 1 0 -0.331435 -1.147367 1.454803 16 1 0 -0.961580 -2.594976 0.546724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074377 0.000000 3 H 1.072566 1.823175 0.000000 4 C 1.315103 2.092464 2.089789 0.000000 5 H 2.092463 2.451609 3.052990 1.074377 0.000000 6 H 2.089789 3.052990 2.446059 1.072566 1.823176 7 C 4.042808 4.772068 3.916780 3.795016 4.376310 8 H 4.764767 5.605666 4.519785 4.424684 5.059402 9 C 3.794978 4.376247 3.424686 4.042819 4.772084 10 H 4.424608 5.059294 3.822951 4.764757 5.605665 11 C 4.004112 4.628772 4.225218 3.466523 3.733454 12 H 4.697535 5.372162 4.990757 3.904020 4.016979 13 H 3.684827 4.087843 4.098317 3.249625 3.329344 14 C 3.466519 3.733412 3.222217 4.004129 4.628771 15 H 3.249688 3.329383 3.344188 3.684877 4.087866 16 H 3.903991 4.016896 3.494641 4.697531 5.372132 6 7 8 9 10 6 H 0.000000 7 C 3.424737 0.000000 8 H 3.823050 1.075219 0.000000 9 C 3.916826 1.476947 2.160139 0.000000 10 H 4.519821 2.160139 2.376593 1.075219 0.000000 11 C 3.222199 1.320636 2.063996 2.500910 3.393816 12 H 3.494632 2.088758 2.391241 3.468208 4.248867 13 H 3.344101 2.102386 3.039115 2.794511 3.832750 14 C 4.225268 2.500909 3.393816 1.320636 2.063996 15 H 4.098380 2.794511 3.832750 2.102386 3.039115 16 H 4.990797 3.468208 4.248867 2.088758 2.391241 11 12 13 14 15 11 C 0.000000 12 H 1.073009 0.000000 13 H 1.072255 1.821336 0.000000 14 C 3.053913 4.123296 2.856182 0.000000 15 H 2.856182 3.902237 2.294776 1.072255 0.000000 16 H 4.123296 5.190134 3.902238 1.073009 1.821335 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): 4.0116724 1.9656444 1.4854859 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 204.4892225424 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000394 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000165 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=4721706. 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) = -231.653979878 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0021 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=4697251. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.90D-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= 1.96D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 1.44D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 9.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-12 7.20D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-15 2.16D-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 0.001464355 -0.000197282 -0.000109555 2 1 0.000140038 0.000093299 -0.000291483 3 1 0.000107941 0.000092651 0.000273418 4 6 0.001464430 0.000197002 -0.000109565 5 1 0.000140016 -0.000093307 -0.000291500 6 1 0.000107919 -0.000092690 0.000273401 7 6 -0.000881244 0.000007143 0.000138163 8 1 -0.000092190 -0.000000976 0.000030339 9 6 -0.000881097 -0.000006962 0.000138049 10 1 -0.000092148 0.000000988 0.000030288 11 6 -0.000644730 -0.000001043 -0.000021389 12 1 -0.000058609 -0.000000021 0.000002235 13 1 -0.000035598 0.000002165 -0.000021676 14 6 -0.000644847 0.000001156 -0.000021325 15 1 -0.000035642 -0.000002151 -0.000021620 16 1 -0.000058596 0.000000029 0.000002220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464430 RMS 0.000388907 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 = 0.000000175 at pt 39 Maximum DWI gradient std dev = 0.083657555 at pt 95 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 9.79097 # 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 2.313191 -0.657804 -0.398101 2 1 0 2.852851 -1.226038 0.336972 3 1 0 1.767812 -1.223033 -1.128614 4 6 0 2.313348 0.657352 -0.398047 5 1 0 2.853145 1.225398 0.337071 6 1 0 1.768105 1.222770 -1.128515 7 6 0 -1.508809 0.738705 -0.244415 8 1 0 -2.064798 1.188555 -1.047282 9 6 0 -1.508941 -0.738402 -0.244437 10 1 0 -2.064975 -1.188129 -1.047342 11 6 0 -0.909198 1.527075 0.629089 12 1 0 -0.970230 2.595185 0.546893 13 1 0 -0.335712 1.147451 1.451767 14 6 0 -0.909510 -1.526905 0.629070 15 1 0 -0.336000 -1.147408 1.451790 16 1 0 -0.970725 -2.595002 0.546838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074456 0.000000 3 H 1.072647 1.823530 0.000000 4 C 1.315156 2.092481 2.089781 0.000000 5 H 2.092481 2.451436 3.053030 1.074456 0.000000 6 H 2.089781 3.053030 2.445803 1.072647 1.823530 7 C 4.072044 4.818953 3.920009 3.826109 4.427374 8 H 4.795547 5.650637 4.528937 4.457785 5.109203 9 C 3.826068 4.427308 3.428373 4.072053 4.818968 10 H 4.457701 5.109088 3.833807 4.795529 5.650630 11 C 4.026488 4.670973 4.221255 3.492311 3.785698 12 H 4.717606 5.409415 4.988285 3.928104 4.066761 13 H 3.701033 4.128336 4.086854 3.267956 3.378969 14 C 3.492308 3.785658 3.217117 4.026508 4.670975 15 H 3.268030 3.379020 3.330199 3.701095 4.128371 16 H 3.928071 4.066674 3.491277 4.717600 5.409384 6 7 8 9 10 6 H 0.000000 7 C 3.428428 0.000000 8 H 3.833916 1.075214 0.000000 9 C 3.920053 1.477107 2.160255 0.000000 10 H 4.528965 2.160255 2.376684 1.075214 0.000000 11 C 3.217099 1.320632 2.064032 2.501025 3.393903 12 H 3.491274 2.088721 2.391251 3.468316 4.248943 13 H 3.330101 2.102442 3.039190 2.794641 3.832862 14 C 4.221308 2.501025 3.393902 1.320632 2.064032 15 H 4.086927 2.794641 3.832862 2.102442 3.039190 16 H 4.988324 3.468316 4.248943 2.088721 2.391251 11 12 13 14 15 11 C 0.000000 12 H 1.073005 0.000000 13 H 1.072287 1.821358 0.000000 14 C 3.053981 4.123357 2.856266 0.000000 15 H 2.856266 3.902319 2.294859 1.072288 0.000000 16 H 4.123357 5.190187 3.902319 1.073005 1.821358 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): 4.0169526 1.9367924 1.4681926 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 204.0695693998 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000395 0.000000 -0.000028 Rot= 1.000000 0.000000 -0.000182 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=4721646. 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) = -231.654204978 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0021 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=4697167. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-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= 1.96D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 1.43D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 9.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-12 7.12D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.001345286 -0.000240217 -0.000082665 2 1 0.000096879 0.000113412 -0.000332583 3 1 0.000131512 0.000112926 0.000319138 4 6 0.001345378 0.000239962 -0.000082677 5 1 0.000096851 -0.000113408 -0.000332605 6 1 0.000131485 -0.000112973 0.000319116 7 6 -0.000827285 0.000007809 0.000130701 8 1 -0.000087645 -0.000001317 0.000031397 9 6 -0.000827099 -0.000007634 0.000130555 10 1 -0.000087595 0.000001325 0.000031329 11 6 -0.000576228 -0.000002299 -0.000041533 12 1 -0.000052561 -0.000000063 0.000000530 13 1 -0.000030004 0.000002444 -0.000024918 14 6 -0.000576374 0.000002393 -0.000041453 15 1 -0.000030056 -0.000002429 -0.000024842 16 1 -0.000052544 0.000000070 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345378 RMS 0.000364424 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 = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.109394954 at pt 142 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.05558 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332032 -0.657832 -0.399146 2 1 0 2.896872 -1.225956 0.316975 3 1 0 1.761629 -1.222884 -1.110562 4 6 0 2.332190 0.657377 -0.399094 5 1 0 2.897167 1.225307 0.317073 6 1 0 1.761923 1.222622 -1.110465 7 6 0 -1.520496 0.738783 -0.242582 8 1 0 -2.080344 1.188599 -1.042773 9 6 0 -1.520624 -0.738477 -0.242607 10 1 0 -2.080508 -1.188170 -1.042842 11 6 0 -0.917169 1.527111 0.628398 12 1 0 -0.978974 2.595214 0.546739 13 1 0 -0.339552 1.147500 1.448229 14 6 0 -0.917483 -1.526939 0.628381 15 1 0 -0.339853 -1.147456 1.448261 16 1 0 -0.979464 -2.595029 0.546680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074542 0.000000 3 H 1.072733 1.823911 0.000000 4 C 1.315209 2.092502 2.089763 0.000000 5 H 2.092502 2.451263 3.053069 1.074542 0.000000 6 H 2.089763 3.053069 2.445506 1.072733 1.823911 7 C 4.100855 4.866872 3.920952 3.856722 4.479471 8 H 4.826243 5.696637 4.536585 4.490766 5.160053 9 C 3.856678 4.479402 3.429458 4.100862 4.866885 10 H 4.490669 5.159927 3.842891 4.826216 5.696621 11 C 4.048102 4.714156 4.214548 3.517174 3.838902 12 H 4.737063 5.447597 4.983515 3.951407 4.117506 13 H 3.716097 4.169828 4.071989 3.284969 3.429564 14 C 3.517173 3.838863 3.208429 4.048125 4.714162 15 H 3.285059 3.429629 3.312023 3.716175 4.169879 16 H 3.951370 4.117415 3.484656 4.737054 5.447564 6 7 8 9 10 6 H 0.000000 7 C 3.429517 0.000000 8 H 3.843014 1.075207 0.000000 9 C 3.920995 1.477260 2.160365 0.000000 10 H 4.536603 2.160365 2.376768 1.075207 0.000000 11 C 3.208410 1.320633 2.064069 2.501139 3.393987 12 H 3.484658 2.088686 2.391261 3.468422 4.249016 13 H 3.311910 2.102503 3.039266 2.794775 3.832978 14 C 4.214604 2.501139 3.393987 1.320633 2.064069 15 H 4.072077 2.794775 3.832977 2.102503 3.039266 16 H 4.983552 3.468422 4.249016 2.088686 2.391262 11 12 13 14 15 11 C 0.000000 12 H 1.073001 0.000000 13 H 1.072319 1.821378 0.000000 14 C 3.054050 4.123420 2.856358 0.000000 15 H 2.856358 3.902409 2.294957 1.072319 0.000000 16 H 4.123420 5.190243 3.902410 1.073001 1.821378 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): 4.0229930 1.9092424 1.4514714 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 203.6701842840 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000393 0.000000 -0.000026 Rot= 1.000000 0.000000 -0.000197 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=4721522. 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) = -231.654417090 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0021 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=4696999. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.94D-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= 1.95D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 1.41D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 9.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 7.03D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001239814 -0.000287611 -0.000059822 2 1 0.000047707 0.000135566 -0.000375824 3 1 0.000163566 0.000135309 0.000366303 4 6 0.001239924 0.000287379 -0.000059836 5 1 0.000047673 -0.000135550 -0.000375851 6 1 0.000163532 -0.000135365 0.000366275 7 6 -0.000777517 0.000008536 0.000123606 8 1 -0.000083108 -0.000001648 0.000032222 9 6 -0.000777278 -0.000008364 0.000123416 10 1 -0.000083047 0.000001651 0.000032131 11 6 -0.000517547 -0.000003294 -0.000057997 12 1 -0.000047371 -0.000000086 -0.000000861 13 1 -0.000025603 0.000002740 -0.000027542 14 6 -0.000517732 0.000003368 -0.000057895 15 1 -0.000025665 -0.000002721 -0.000027440 16 1 -0.000047350 0.000000090 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239924 RMS 0.000345642 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 = 0.000000348 at pt 15 Maximum DWI gradient std dev = 0.139479671 at pt 140 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 10.32018 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350400 -0.657860 -0.399931 2 1 0 2.941772 -1.225875 0.294668 3 1 0 1.753635 -1.222714 -1.089684 4 6 0 2.350558 0.657401 -0.399880 5 1 0 2.942068 1.225219 0.294764 6 1 0 1.753930 1.222453 -1.089589 7 6 0 -1.532095 0.738857 -0.240762 8 1 0 -2.096044 1.188638 -1.038078 9 6 0 -1.532219 -0.738550 -0.240790 10 1 0 -2.096191 -1.188206 -1.038160 11 6 0 -0.924748 1.527150 0.627458 12 1 0 -0.987332 2.595246 0.546343 13 1 0 -0.342773 1.147561 1.444251 14 6 0 -0.925065 -1.526977 0.627442 15 1 0 -0.343092 -1.147517 1.444297 16 1 0 -0.987818 -2.595060 0.546279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074630 0.000000 3 H 1.072822 1.824311 0.000000 4 C 1.315262 2.092525 2.089732 0.000000 5 H 2.092525 2.451094 3.053104 1.074630 0.000000 6 H 2.089732 3.053104 2.445167 1.072822 1.824311 7 C 4.129155 4.915521 3.919751 3.886766 4.532269 8 H 4.856712 5.743316 4.542830 4.523470 5.211561 9 C 3.886716 4.532195 3.428100 4.129158 4.915531 10 H 4.523358 5.211422 3.850325 4.856670 5.743288 11 C 4.068954 4.758137 4.205242 3.541118 3.892828 12 H 4.755900 5.486544 4.976575 3.973926 4.168986 13 H 3.730112 4.212241 4.053882 3.300774 3.481024 14 C 3.541120 3.892792 3.196331 4.068981 4.758148 15 H 3.300885 3.481109 3.289830 3.730211 4.212312 16 H 3.973884 4.168891 3.474949 4.755888 5.486510 6 7 8 9 10 6 H 0.000000 7 C 3.428167 0.000000 8 H 3.850466 1.075199 0.000000 9 C 3.919791 1.477407 2.160467 0.000000 10 H 4.542835 2.160468 2.376844 1.075199 0.000000 11 C 3.196310 1.320637 2.064106 2.501253 3.394071 12 H 3.474960 2.088655 2.391270 3.468526 4.249085 13 H 3.289698 2.102569 3.039343 2.794917 3.833099 14 C 4.205303 2.501253 3.394070 1.320636 2.064105 15 H 4.053990 2.794917 3.833099 2.102569 3.039343 16 H 4.976610 3.468526 4.249085 2.088655 2.391271 11 12 13 14 15 11 C 0.000000 12 H 1.072999 0.000000 13 H 1.072350 1.821398 0.000000 14 C 3.054127 4.123491 2.856465 0.000000 15 H 2.856465 3.902517 2.295078 1.072350 0.000000 16 H 4.123491 5.190306 3.902518 1.072999 1.821397 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): 4.0297471 1.8829761 1.4353344 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 203.2911524184 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000390 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000212 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=4721492. 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) = -231.654618201 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0021 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=4696957. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.96D-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= 1.95D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 1.40D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-10 9.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 6.91D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 2.07D-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 0.001146948 -0.000337637 -0.000040996 2 1 -0.000007156 0.000158934 -0.000418617 3 1 0.000203580 0.000158927 0.000412228 4 6 0.001147079 0.000337426 -0.000041016 5 1 -0.000007199 -0.000158906 -0.000418652 6 1 0.000203538 -0.000158991 0.000412192 7 6 -0.000731280 0.000009154 0.000116671 8 1 -0.000078553 -0.000001934 0.000032631 9 6 -0.000730970 -0.000008981 0.000116422 10 1 -0.000078477 0.000001929 0.000032507 11 6 -0.000468295 -0.000003977 -0.000070520 12 1 -0.000042979 -0.000000092 -0.000001942 13 1 -0.000022336 0.000003001 -0.000029342 14 6 -0.000468533 0.000004029 -0.000070387 15 1 -0.000022412 -0.000002977 -0.000029204 16 1 -0.000042953 0.000000094 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147079 RMS 0.000332383 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 = 0.000000519 at pt 15 Maximum DWI gradient std dev = 0.172916506 at pt 139 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.58479 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368289 -0.657887 -0.400488 2 1 0 2.987189 -1.225798 0.269930 3 1 0 1.744179 -1.222521 -1.065934 4 6 0 2.368448 0.657425 -0.400437 5 1 0 2.987485 1.225135 0.270024 6 1 0 1.744475 1.222261 -1.065840 7 6 0 -1.543551 0.738929 -0.238970 8 1 0 -2.111748 1.188673 -1.033272 9 6 0 -1.543669 -0.738619 -0.239002 10 1 0 -2.111871 -1.188237 -1.033372 11 6 0 -0.931979 1.527195 0.626315 12 1 0 -0.995343 2.595284 0.545744 13 1 0 -0.345519 1.147638 1.439949 14 6 0 -0.932301 -1.527021 0.626302 15 1 0 -0.345864 -1.147593 1.440014 16 1 0 -0.995821 -2.595097 0.545675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074718 0.000000 3 H 1.072913 1.824723 0.000000 4 C 1.315313 2.092549 2.089687 0.000000 5 H 2.092549 2.450933 3.053131 1.074718 0.000000 6 H 2.089687 3.053131 2.444781 1.072913 1.824723 7 C 4.156883 4.964548 3.916673 3.916178 4.585386 8 H 4.886812 5.790264 4.547867 4.555750 5.263278 9 C 3.916122 4.585306 3.424606 4.156881 4.964554 10 H 4.555617 5.263119 3.856340 4.886751 5.790220 11 C 4.089093 4.802693 4.193622 3.564202 3.947200 12 H 4.774149 5.526057 4.967708 3.995703 4.220930 13 H 3.743245 4.255476 4.032857 3.315561 3.533221 14 C 3.564208 3.947168 3.181183 4.089125 4.802709 15 H 3.315702 3.533334 3.263995 3.743373 4.255576 16 H 3.995653 4.220827 3.462492 4.774132 5.526019 6 7 8 9 10 6 H 0.000000 7 C 3.424681 0.000000 8 H 3.856507 1.075190 0.000000 9 C 3.916709 1.477548 2.160563 0.000000 10 H 4.547853 2.160563 2.376910 1.075190 0.000000 11 C 3.181160 1.320644 2.064141 2.501370 3.394153 12 H 3.462514 2.088627 2.391277 3.468631 4.249150 13 H 3.263836 2.102639 3.039420 2.795068 3.833227 14 C 4.193688 2.501370 3.394153 1.320644 2.064141 15 H 4.032992 2.795068 3.833227 2.102639 3.039420 16 H 4.967738 3.468631 4.249150 2.088627 2.391278 11 12 13 14 15 11 C 0.000000 12 H 1.072996 0.000000 13 H 1.072381 1.821416 0.000000 14 C 3.054216 4.123574 2.856595 0.000000 15 H 2.856594 3.902649 2.295231 1.072381 0.000000 16 H 4.123575 5.190381 3.902650 1.072996 1.821415 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): 4.0371303 1.8579375 1.4197751 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 202.9317773173 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000384 0.000000 -0.000021 Rot= 1.000000 0.000000 -0.000223 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=4721408. 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) = -231.654809923 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0021 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=4696851. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.98D-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= 1.95D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.38D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 9.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 6.77D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001065469 -0.000387894 -0.000026134 2 1 -0.000066684 0.000182429 -0.000457908 3 1 0.000250229 0.000182620 0.000453739 4 6 0.001065625 0.000387703 -0.000026163 5 1 -0.000066736 -0.000182389 -0.000457952 6 1 0.000250178 -0.000182692 0.000453692 7 6 -0.000687759 0.000009492 0.000109650 8 1 -0.000073952 -0.000002134 0.000032434 9 6 -0.000687351 -0.000009314 0.000109318 10 1 -0.000073856 0.000002121 0.000032265 11 6 -0.000427952 -0.000004287 -0.000078810 12 1 -0.000039322 -0.000000082 -0.000002716 13 1 -0.000020120 0.000003177 -0.000030103 14 6 -0.000428264 0.000004315 -0.000078636 15 1 -0.000020215 -0.000003145 -0.000029915 16 1 -0.000039288 0.000000080 -0.000002762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065625 RMS 0.000323998 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 = 0.000000693 at pt 13 Maximum DWI gradient std dev = 0.208193136 at pt 137 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.84940 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385722 -0.657914 -0.400860 2 1 0 3.032719 -1.225727 0.242709 3 1 0 1.733714 -1.222305 -1.039358 4 6 0 2.385882 0.657448 -0.400812 5 1 0 3.033017 1.225057 0.242799 6 1 0 1.734012 1.222045 -1.039268 7 6 0 -1.554817 0.738997 -0.237221 8 1 0 -2.127299 1.188701 -1.028448 9 6 0 -1.554927 -0.738686 -0.237260 10 1 0 -2.127389 -1.188263 -1.028573 11 6 0 -0.938934 1.527248 0.625030 12 1 0 -1.003063 2.595330 0.544994 13 1 0 -0.347977 1.147732 1.435466 14 6 0 -0.939261 -1.527073 0.625021 15 1 0 -0.348357 -1.147688 1.435556 16 1 0 -1.003532 -2.595141 0.544916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074801 0.000000 3 H 1.073001 1.825136 0.000000 4 C 1.315362 2.092574 2.089626 0.000000 5 H 2.092574 2.450784 3.053145 1.074801 0.000000 6 H 2.089626 3.053145 2.444350 1.073001 1.825136 7 C 4.184015 5.013577 3.912105 3.944936 4.638415 8 H 4.916422 5.837044 4.551977 4.587479 5.314720 9 C 3.944871 4.638327 3.419417 4.184007 5.013579 10 H 4.587316 5.314534 3.861268 4.916335 5.836976 11 C 4.108615 4.847583 4.180105 3.586545 4.001726 12 H 4.791878 5.565913 4.957263 4.016825 4.273045 13 H 3.755737 4.299428 4.009398 3.329607 3.586022 14 C 3.586556 4.001699 3.163516 4.108655 4.847608 15 H 3.329789 3.586175 3.235087 3.755906 4.299567 16 H 4.016763 4.272932 3.447770 4.791854 5.565871 6 7 8 9 10 6 H 0.000000 7 C 3.419504 0.000000 8 H 3.861469 1.075179 0.000000 9 C 3.912135 1.477683 2.160650 0.000000 10 H 4.551935 2.160650 2.376964 1.075179 0.000000 11 C 3.163491 1.320654 2.064174 2.501489 3.394235 12 H 3.447807 2.088603 2.391281 3.468736 4.249211 13 H 3.234889 2.102714 3.039496 2.795230 3.833363 14 C 4.180179 2.501489 3.394234 1.320654 2.064174 15 H 4.009570 2.795230 3.833362 2.102714 3.039496 16 H 4.957287 3.468737 4.249211 2.088603 2.391282 11 12 13 14 15 11 C 0.000000 12 H 1.072995 0.000000 13 H 1.072413 1.821433 0.000000 14 C 3.054321 4.123673 2.856750 0.000000 15 H 2.856749 3.902810 2.295420 1.072413 0.000000 16 H 4.123674 5.190471 3.902811 1.072994 1.821432 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): 4.0450196 1.8340302 1.4047660 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 202.5904935349 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000378 0.000000 -0.000019 Rot= 1.000000 0.000000 -0.000232 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=4721408. 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) = -231.654993410 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 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=4696851. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 1.36D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 9.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 6.59D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 2.03D-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 0.000993935 -0.000435734 -0.000015151 2 1 -0.000129213 0.000204858 -0.000490598 3 1 0.000301459 0.000205102 0.000487634 4 6 0.000994123 0.000435562 -0.000015196 5 1 -0.000129277 -0.000204809 -0.000490654 6 1 0.000301395 -0.000205179 0.000487573 7 6 -0.000646005 0.000009408 0.000102289 8 1 -0.000069271 -0.000002217 0.000031454 9 6 -0.000645461 -0.000009220 0.000101840 10 1 -0.000069147 0.000002192 0.000031223 11 6 -0.000395837 -0.000004172 -0.000082581 12 1 -0.000036326 -0.000000065 -0.000003187 13 1 -0.000018862 0.000003222 -0.000029652 14 6 -0.000396251 0.000004170 -0.000082348 15 1 -0.000018982 -0.000003179 -0.000029396 16 1 -0.000036281 0.000000059 -0.000003250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994123 RMS 0.000319353 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 = 0.000000831 at pt 13 Maximum DWI gradient std dev = 0.243891163 at pt 136 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 11.11401 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402755 -0.657938 -0.401104 2 1 0 3.077950 -1.225664 0.213026 3 1 0 1.722764 -1.222067 -1.010105 4 6 0 2.402916 0.657470 -0.401058 5 1 0 3.078251 1.224987 0.213112 6 1 0 1.723064 1.221808 -1.010020 7 6 0 -1.565853 0.739063 -0.235533 8 1 0 -2.142534 1.188724 -1.023711 9 6 0 -1.565952 -0.738749 -0.235581 10 1 0 -2.142579 -1.188282 -1.023871 11 6 0 -0.945701 1.527310 0.623676 12 1 0 -1.010568 2.595383 0.544151 13 1 0 -0.350369 1.147846 1.430971 14 6 0 -0.946037 -1.527134 0.623672 15 1 0 -0.350798 -1.147802 1.431098 16 1 0 -1.011023 -2.595194 0.544062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074876 0.000000 3 H 1.073085 1.825539 0.000000 4 C 1.315408 2.092597 2.089547 0.000000 5 H 2.092598 2.450652 3.053143 1.074876 0.000000 6 H 2.089547 3.053143 2.443876 1.073085 1.825539 7 C 4.210568 5.062240 3.906533 3.973058 4.690960 8 H 4.945448 5.883218 4.555506 4.618555 5.365412 9 C 3.972979 4.690860 3.413084 4.210549 5.062233 10 H 4.618351 5.365187 3.865515 4.945323 5.883116 11 C 4.127668 4.892573 4.165216 3.608315 4.056125 12 H 4.809198 5.605893 4.945680 4.037425 4.325045 13 H 3.767897 4.343997 3.984122 3.343258 3.639308 14 C 3.608334 4.056105 3.144009 4.127717 4.892609 15 H 3.343499 3.639515 3.203849 3.768122 4.344191 16 H 4.037348 4.324916 3.431400 4.809164 5.605843 6 7 8 9 10 6 H 0.000000 7 C 3.413188 0.000000 8 H 3.865764 1.075166 0.000000 9 C 3.906555 1.477812 2.160729 0.000000 10 H 4.555428 2.160729 2.377006 1.075165 0.000000 11 C 3.143978 1.320667 2.064203 2.501611 3.394314 12 H 3.431458 2.088582 2.391282 3.468843 4.249267 13 H 3.203596 2.102794 3.039571 2.795403 3.833505 14 C 4.165301 2.501610 3.394313 1.320667 2.064202 15 H 3.984346 2.795403 3.833505 2.102794 3.039571 16 H 4.945696 3.468843 4.249266 2.088582 2.391282 11 12 13 14 15 11 C 0.000000 12 H 1.072993 0.000000 13 H 1.072445 1.821449 0.000000 14 C 3.054444 4.123789 2.856934 0.000000 15 H 2.856933 3.903000 2.295649 1.072445 0.000000 16 H 4.123790 5.190577 3.903002 1.072993 1.821448 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): 4.0532556 1.8111211 1.3902597 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 202.2648907821 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000370 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000238 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721352. 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) = -231.655169318 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0021 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=4696783. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 1.34D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 8.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 6.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 2.00D-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 0.000930708 -0.000478608 -0.000007944 2 1 -0.000192611 0.000225073 -0.000513968 3 1 0.000354678 0.000225129 0.000511142 4 6 0.000930936 0.000478457 -0.000008016 5 1 -0.000192690 -0.000225019 -0.000514041 6 1 0.000354599 -0.000225205 0.000511061 7 6 -0.000605009 0.000008812 0.000094331 8 1 -0.000064449 -0.000002161 0.000029585 9 6 -0.000604274 -0.000008608 0.000093716 10 1 -0.000064284 0.000002121 0.000029268 11 6 -0.000371117 -0.000003634 -0.000081631 12 1 -0.000033908 -0.000000038 -0.000003353 13 1 -0.000018450 0.000003108 -0.000027873 14 6 -0.000371674 0.000003597 -0.000081315 15 1 -0.000018610 -0.000003051 -0.000027524 16 1 -0.000033847 0.000000027 -0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930936 RMS 0.000316986 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 = 0.000000980 at pt 11 Maximum DWI gradient std dev = 0.278653596 at pt 90 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 11.37862 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419470 -0.657960 -0.401282 2 1 0 3.122485 -1.225612 0.180982 3 1 0 1.711893 -1.221810 -0.978418 4 6 0 2.419633 0.657490 -0.401239 5 1 0 3.122788 1.224930 0.181062 6 1 0 1.712196 1.221552 -0.978339 7 6 0 -1.576634 0.739125 -0.233922 8 1 0 -2.157298 1.188741 -1.019176 9 6 0 -1.576716 -0.738809 -0.233983 10 1 0 -2.157276 -1.188296 -1.019387 11 6 0 -0.952391 1.527380 0.622334 12 1 0 -1.017948 2.595445 0.543284 13 1 0 -0.352941 1.147978 1.426651 14 6 0 -0.952738 -1.527204 0.622337 15 1 0 -0.353440 -1.147935 1.426830 16 1 0 -1.018383 -2.595255 0.543177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074937 0.000000 3 H 1.073162 1.825921 0.000000 4 C 1.315450 2.092619 2.089449 0.000000 5 H 2.092619 2.450542 3.053122 1.074937 0.000000 6 H 2.089449 3.053121 2.443363 1.073162 1.825922 7 C 4.236591 5.110191 3.900507 4.000600 4.742655 8 H 4.973821 5.928371 4.558844 4.648910 5.414904 9 C 4.000504 4.742537 3.406233 4.236559 5.110173 10 H 4.648647 5.414624 3.869532 4.973643 5.928222 11 C 4.146438 4.937445 4.149562 3.629732 4.110143 12 H 4.826250 5.645787 4.933462 4.057678 4.376666 13 H 3.780082 4.389101 3.957752 3.356923 3.692981 14 C 3.629761 4.110133 3.123450 4.146502 4.937497 15 H 3.357246 3.693267 3.171163 3.780387 4.389372 16 H 4.057579 4.376516 3.414090 4.826201 5.645727 6 7 8 9 10 6 H 0.000000 7 C 3.406361 0.000000 8 H 3.869848 1.075150 0.000000 9 C 3.900516 1.477934 2.160798 0.000000 10 H 4.558713 2.160799 2.377036 1.075150 0.000000 11 C 3.123413 1.320682 2.064227 2.501734 3.394391 12 H 3.414176 2.088565 2.391279 3.468950 4.249318 13 H 3.170833 2.102876 3.039644 2.795586 3.833654 14 C 4.149662 2.501734 3.394390 1.320682 2.064226 15 H 3.958050 2.795585 3.833653 2.102876 3.039643 16 H 4.933466 3.468950 4.249317 2.088565 2.391280 11 12 13 14 15 11 C 0.000000 12 H 1.072991 0.000000 13 H 1.072479 1.821464 0.000000 14 C 3.054584 4.123922 2.857145 0.000000 15 H 2.857143 3.903218 2.295913 1.072479 0.000000 16 H 4.123923 5.190699 3.903221 1.072991 1.821463 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): 4.0616472 1.7890485 1.3761924 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 201.9518354261 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000362 0.000000 -0.000016 Rot= 1.000000 0.000000 -0.000240 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=4721324. 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) = -231.655337791 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 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=4696745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 8.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 6.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-15 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000873994 -0.000514317 -0.000004386 2 1 -0.000254448 0.000242074 -0.000525966 3 1 0.000406974 0.000241630 0.000522242 4 6 0.000874278 0.000514188 -0.000004501 5 1 -0.000254549 -0.000242026 -0.000526063 6 1 0.000406873 -0.000241694 0.000522132 7 6 -0.000563765 0.000007682 0.000085568 8 1 -0.000059419 -0.000001962 0.000026777 9 6 -0.000562755 -0.000007453 0.000084716 10 1 -0.000059193 0.000001903 0.000026343 11 6 -0.000352782 -0.000002716 -0.000075853 12 1 -0.000031980 -0.000000011 -0.000003213 13 1 -0.000018784 0.000002827 -0.000024762 14 6 -0.000353543 0.000002633 -0.000075414 15 1 -0.000019004 -0.000002752 -0.000024289 16 1 -0.000031897 -0.000000007 -0.000003331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874278 RMS 0.000315340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001079 at pt 13 Maximum DWI gradient std dev = 0.312051722 at pt 89 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 11.64322 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435970 -0.657980 -0.401463 2 1 0 3.165958 -1.225572 0.146755 3 1 0 1.701670 -1.221539 -0.944628 4 6 0 2.436135 0.657507 -0.401426 5 1 0 3.166266 1.224886 0.146826 6 1 0 1.701977 1.221281 -0.944560 7 6 0 -1.587138 0.739183 -0.232409 8 1 0 -2.171435 1.188751 -1.014966 9 6 0 -1.587197 -0.738865 -0.232489 10 1 0 -2.171318 -1.188303 -1.015252 11 6 0 -0.959125 1.527457 0.621093 12 1 0 -1.025305 2.595512 0.542466 13 1 0 -0.355961 1.148125 1.422710 14 6 0 -0.959490 -1.527281 0.621107 15 1 0 -0.356561 -1.148083 1.422964 16 1 0 -1.025712 -2.595322 0.542333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074983 0.000000 3 H 1.073230 1.826273 0.000000 4 C 1.315487 2.092638 2.089335 0.000000 5 H 2.092638 2.450458 3.053081 1.074983 0.000000 6 H 2.089335 3.053080 2.442820 1.073230 1.826274 7 C 4.262164 5.157127 3.894606 4.027650 4.793180 8 H 5.001498 5.972129 4.562389 4.678499 5.462793 9 C 4.027526 4.793037 3.399525 4.262112 5.157093 10 H 4.678149 5.462433 3.873775 5.001242 5.971909 11 C 4.165144 4.982016 4.133799 3.651047 4.163572 12 H 4.843205 5.685417 4.921151 4.077789 4.427687 13 H 3.792691 4.434683 3.931087 3.371050 3.746980 14 C 3.651093 4.163575 3.102705 4.165229 4.982090 15 H 3.371493 3.747380 3.138026 3.793112 4.435067 16 H 4.077658 4.427505 3.396609 4.843136 5.685340 6 7 8 9 10 6 H 0.000000 7 C 3.399685 0.000000 8 H 3.874188 1.075133 0.000000 9 C 3.894597 1.478049 2.160859 0.000000 10 H 4.562182 2.160859 2.377054 1.075132 0.000000 11 C 3.102657 1.320698 2.064245 2.501858 3.394465 12 H 3.396737 2.088551 2.391273 3.469056 4.249363 13 H 3.137583 2.102962 3.039714 2.795775 3.833807 14 C 4.133922 2.501858 3.394463 1.320697 2.064244 15 H 3.931493 2.795774 3.833806 2.102962 3.039713 16 H 4.921138 3.469057 4.249362 2.088552 2.391273 11 12 13 14 15 11 C 0.000000 12 H 1.072988 0.000000 13 H 1.072515 1.821478 0.000000 14 C 3.054738 4.124069 2.857378 0.000000 15 H 2.857376 3.903460 2.296208 1.072515 0.000000 16 H 4.124070 5.190835 3.903463 1.072988 1.821476 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): 4.0699759 1.7676334 1.3624896 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 201.6476514151 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000354 0.000000 -0.000016 Rot= 1.000000 0.000000 -0.000239 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=4721324. 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) = -231.655498509 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0022 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=4696745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 2.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 1.67D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 1.28D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-10 8.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 5.79D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 1.94D-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 0.000821898 -0.000541073 -0.000004315 2 1 -0.000312106 0.000255031 -0.000525325 3 1 0.000455271 0.000253747 0.000519816 4 6 0.000822264 0.000540973 -0.000004496 5 1 -0.000312238 -0.000255003 -0.000525459 6 1 0.000455136 -0.000253782 0.000519662 7 6 -0.000521371 0.000006065 0.000075853 8 1 -0.000054110 -0.000001634 0.000023077 9 6 -0.000519959 -0.000005803 0.000074652 10 1 -0.000053786 0.000001551 0.000022480 11 6 -0.000339669 -0.000001512 -0.000065320 12 1 -0.000030451 0.000000009 -0.000002770 13 1 -0.000019752 0.000002396 -0.000020431 14 6 -0.000340725 0.000001369 -0.000064700 15 1 -0.000020070 -0.000002301 -0.000019788 16 1 -0.000030334 -0.000000035 -0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822264 RMS 0.000312965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001160 at pt 13 Maximum DWI gradient std dev = 0.343816806 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 11.90780 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452372 -0.657996 -0.401722 2 1 0 3.208054 -1.225546 0.110606 3 1 0 1.692641 -1.221259 -0.909158 4 6 0 2.452540 0.657521 -0.401692 5 1 0 3.208367 1.224857 0.110660 6 1 0 1.692954 1.221001 -0.909105 7 6 0 -1.597352 0.739237 -0.231012 8 1 0 -2.184790 1.188758 -1.011216 9 6 0 -1.597375 -0.738917 -0.231121 10 1 0 -2.184531 -1.188305 -1.011612 11 6 0 -0.966037 1.527540 0.620050 12 1 0 -1.032754 2.595584 0.541779 13 1 0 -0.359708 1.148282 1.419362 14 6 0 -0.966427 -1.527364 0.620079 15 1 0 -0.360459 -1.148242 1.419729 16 1 0 -1.033119 -2.595395 0.541608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075011 0.000000 3 H 1.073288 1.826584 0.000000 4 C 1.315517 2.092652 2.089206 0.000000 5 H 2.092653 2.450403 3.053021 1.075011 0.000000 6 H 2.089206 3.053020 2.442260 1.073288 1.826585 7 C 4.287384 5.202788 3.889406 4.054310 4.842262 8 H 5.028444 6.014159 4.566517 4.707288 5.508725 9 C 4.054147 4.842080 3.393611 4.287301 5.202728 10 H 4.706810 5.508242 3.878666 5.028072 6.013834 11 C 4.184029 5.026137 4.118609 3.672541 4.216248 12 H 4.860255 5.724631 4.909307 4.097987 4.477931 13 H 3.806150 4.480717 3.904979 3.386121 3.801279 14 C 3.672610 4.216272 3.082679 4.184145 5.026244 15 H 3.386745 3.801850 3.105522 3.806746 4.481269 16 H 4.097808 4.477700 3.379755 4.860154 5.724530 6 7 8 9 10 6 H 0.000000 7 C 3.393821 0.000000 8 H 3.879223 1.075114 0.000000 9 C 3.889372 1.478154 2.160910 0.000000 10 H 4.566198 2.160911 2.377063 1.075113 0.000000 11 C 3.082615 1.320714 2.064257 2.501980 3.394534 12 H 3.379946 2.088541 2.391264 3.469160 4.249404 13 H 3.104911 2.103049 3.039781 2.795967 3.833960 14 C 4.118765 2.501980 3.394532 1.320714 2.064256 15 H 3.905546 2.795966 3.833959 2.103049 3.039780 16 H 4.909269 3.469160 4.249402 2.088542 2.391264 11 12 13 14 15 11 C 0.000000 12 H 1.072985 0.000000 13 H 1.072554 1.821490 0.000000 14 C 3.054904 4.124225 2.857628 0.000000 15 H 2.857625 3.903718 2.296524 1.072554 0.000000 16 H 4.124227 5.190980 3.903723 1.072985 1.821489 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): 4.0779995 1.7466910 1.3490721 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 201.3483333225 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000345 0.000000 -0.000016 Rot= 1.000000 0.000000 -0.000233 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=4721324. 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) = -231.655650774 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0022 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=4696745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 2.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 1.24D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-10 7.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-12 5.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-15 1.90D-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 0.000772479 -0.000557463 -0.000007491 2 1 -0.000362804 0.000263250 -0.000511591 3 1 0.000496430 0.000260834 0.000503675 4 6 0.000772974 0.000557400 -0.000007780 5 1 -0.000362987 -0.000263268 -0.000511780 6 1 0.000496241 -0.000260809 0.000503454 7 6 -0.000477135 0.000004078 0.000065141 8 1 -0.000048456 -0.000001208 0.000018626 9 6 -0.000475117 -0.000003775 0.000063419 10 1 -0.000047972 0.000001100 0.000017802 11 6 -0.000330458 -0.000000161 -0.000050350 12 1 -0.000029227 0.000000017 -0.000002030 13 1 -0.000021236 0.000001859 -0.000015126 14 6 -0.000331955 -0.000000059 -0.000049455 15 1 -0.000021720 -0.000001744 -0.000014252 16 1 -0.000029058 -0.000000052 -0.000002262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772974 RMS 0.000308619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001212 at pt 13 Maximum DWI gradient std dev = 0.374104604 at pt 87 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451899 -0.657996 -0.401614 2 1 0 3.207880 -1.225534 0.108405 3 1 0 1.691896 -1.221229 -0.906797 4 6 0 2.452067 0.657522 -0.401584 5 1 0 3.208193 1.224844 0.108460 6 1 0 1.692209 1.220972 -0.906745 7 6 0 -1.597017 0.739236 -0.231129 8 1 0 -2.184272 1.188757 -1.011459 9 6 0 -1.597042 -0.738916 -0.231236 10 1 0 -2.184019 -1.188304 -1.011852 11 6 0 -0.965877 1.527541 0.620054 12 1 0 -1.032561 2.595585 0.541761 13 1 0 -0.359760 1.148283 1.419519 14 6 0 -0.966266 -1.527365 0.620082 15 1 0 -0.360505 -1.148243 1.419883 16 1 0 -1.032928 -2.595396 0.541591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074116 0.000000 3 H 1.072402 1.824517 0.000000 4 C 1.315518 2.092186 2.088733 0.000000 5 H 2.092186 2.450378 3.051750 1.074116 0.000000 6 H 2.088733 3.051750 2.442201 1.072402 1.824517 7 C 4.286612 5.202176 3.888046 4.053494 4.841609 8 H 5.027573 6.013169 4.565487 4.706357 5.507649 9 C 4.053332 4.841429 3.392068 4.286530 5.202118 10 H 4.705885 5.507171 3.877478 5.027205 6.012847 11 C 4.183487 5.026077 4.117131 3.671922 4.216184 12 H 4.859754 5.724517 4.908061 4.097392 4.477798 13 H 3.805864 4.481304 3.903285 3.385799 3.801977 14 C 3.671990 4.216208 3.080731 4.183602 5.026183 15 H 3.386416 3.802542 3.103404 3.806454 4.481850 16 H 4.097215 4.477569 3.377992 4.859654 5.724416 6 7 8 9 10 6 H 0.000000 7 C 3.392276 0.000000 8 H 3.878029 1.075106 0.000000 9 C 3.888013 1.478152 2.160904 0.000000 10 H 4.565173 2.160905 2.377061 1.075106 0.000000 11 C 3.080668 1.320710 2.064242 2.501977 3.394525 12 H 3.378180 2.088541 2.391254 3.469159 4.249399 13 H 3.102800 2.103037 3.039759 2.795958 3.833944 14 C 4.117286 2.501976 3.394522 1.320710 2.064242 15 H 3.903846 2.795957 3.833943 2.103038 3.039760 16 H 4.908025 3.469159 4.249396 2.088542 2.391255 11 12 13 14 15 11 C 0.000000 12 H 1.072985 0.000000 13 H 1.072548 1.821484 0.000000 14 C 3.054906 4.124227 2.857628 0.000000 15 H 2.857625 3.903717 2.296526 1.072548 0.000000 16 H 4.124229 5.190982 3.903722 1.072984 1.821483 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): 4.0782409 1.7473540 1.3494423 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 201.3724797089 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000011 0.000000 0.000003 Rot= 1.000000 0.000000 -0.000008 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=4721324. 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) = -231.655653510 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000778442 -0.000000689 -0.000014477 2 1 0.000165238 0.000000021 -0.000151547 3 1 -0.000033393 0.000001092 0.000148119 4 6 0.000778621 0.000000639 -0.000014956 5 1 0.000165267 -0.000000029 -0.000151622 6 1 -0.000033362 -0.000001091 0.000148038 7 6 -0.000477539 0.000002444 0.000062630 8 1 -0.000051348 0.000000006 0.000013745 9 6 -0.000475514 -0.000002346 0.000060982 10 1 -0.000050663 0.000000010 0.000013206 11 6 -0.000334907 0.000004050 -0.000043469 12 1 -0.000030005 0.000000297 -0.000002433 13 1 -0.000016967 0.000000660 -0.000011784 14 6 -0.000336373 -0.000004092 -0.000042576 15 1 -0.000017694 -0.000000671 -0.000011236 16 1 -0.000029803 -0.000000302 -0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778621 RMS 0.000207083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000208 Magnitude of corrector gradient = 0.0014381966 Magnitude of analytic gradient = 0.0014347144 Magnitude of difference = 0.0000076267 Angle between gradients (degrees)= 0.2706 Pt 46 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001644 at pt 47 Maximum DWI gradient std dev = 0.625395383 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 12.17238 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468797 -0.658007 -0.402117 2 1 0 3.248505 -1.225536 0.072855 3 1 0 1.685307 -1.220980 -0.872457 4 6 0 2.468970 0.657533 -0.402100 5 1 0 3.248827 1.224846 0.072886 6 1 0 1.685630 1.220722 -0.872431 7 6 0 -1.607255 0.739286 -0.229768 8 1 0 -2.197199 1.188760 -1.008078 9 6 0 -1.607224 -0.738964 -0.229920 10 1 0 -2.196720 -1.188303 -1.008647 11 6 0 -0.973269 1.527624 0.619299 12 1 0 -1.040421 2.595658 0.541308 13 1 0 -0.364477 1.148442 1.416828 14 6 0 -0.973699 -1.527450 0.619352 15 1 0 -0.365461 -1.148406 1.417370 16 1 0 -1.040721 -2.595470 0.541077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075004 0.000000 3 H 1.073319 1.826807 0.000000 4 C 1.315540 2.092655 2.089060 0.000000 5 H 2.092657 2.450383 3.052922 1.075004 0.000000 6 H 2.089059 3.052921 2.441702 1.073319 1.826807 7 C 4.312346 5.246953 3.885442 4.080685 4.889673 8 H 5.054627 6.054167 4.571553 4.735244 5.552385 9 C 4.080460 4.889430 3.389094 4.312216 5.246854 10 H 4.734568 5.551712 3.884553 5.054074 6.053675 11 C 4.203343 5.069701 4.104655 3.694499 4.268060 12 H 4.877602 5.763320 4.898474 4.118516 4.527272 13 H 3.820898 4.527215 3.880284 3.402633 3.855903 14 C 3.694605 4.268116 3.064267 4.203508 5.069860 15 H 3.403534 3.856737 3.074773 3.821765 4.528029 16 H 4.118264 4.526965 3.364303 4.877452 5.763180 6 7 8 9 10 6 H 0.000000 7 C 3.389379 0.000000 8 H 3.885329 1.075094 0.000000 9 C 3.885367 1.478250 2.160953 0.000000 10 H 4.571061 2.160954 2.377064 1.075093 0.000000 11 C 3.064179 1.320731 2.064264 2.502098 3.394599 12 H 3.364589 2.088534 2.391253 3.469259 4.249441 13 H 3.073902 2.103137 3.039846 2.796158 3.834113 14 C 4.104862 2.502097 3.394595 1.320730 2.064263 15 H 3.881100 2.796157 3.834110 2.103137 3.039845 16 H 4.898400 3.469259 4.249438 2.088535 2.391254 11 12 13 14 15 11 C 0.000000 12 H 1.072980 0.000000 13 H 1.072595 1.821502 0.000000 14 C 3.055074 4.124386 2.857886 0.000000 15 H 2.857881 3.903981 2.296848 1.072595 0.000000 16 H 4.124388 5.191128 3.903988 1.072980 1.821500 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): 4.0854628 1.7260455 1.3358638 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 201.0500366599 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000345 0.000000 -0.000019 Rot= 1.000000 0.000000 -0.000212 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=4721212. 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) = -231.655793779 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0022 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=4696609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 2.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 1.63D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 1.21D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 5.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723929 -0.000553934 -0.000013665 2 1 -0.000394202 0.000262169 -0.000479289 3 1 0.000517817 0.000258494 0.000468819 4 6 0.000724641 0.000553926 -0.000014126 5 1 -0.000394471 -0.000262281 -0.000479566 6 1 0.000517533 -0.000258353 0.000468492 7 6 -0.000430582 0.000001976 0.000053548 8 1 -0.000042393 -0.000000743 0.000013710 9 6 -0.000427622 -0.000001628 0.000051022 10 1 -0.000041636 0.000000610 0.000012566 11 6 -0.000323791 0.000001123 -0.000031548 12 1 -0.000028249 0.000000017 -0.000001003 13 1 -0.000023119 0.000001297 -0.000009298 14 6 -0.000325964 -0.000001442 -0.000030215 15 1 -0.000023895 -0.000001168 -0.000008113 16 1 -0.000027995 -0.000000063 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724641 RMS 0.000298390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001264 at pt 18 Maximum DWI gradient std dev = 0.383627425 at pt 131 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468319 -0.658008 -0.401997 2 1 0 3.248202 -1.225523 0.070686 3 1 0 1.684681 -1.220951 -0.870113 4 6 0 2.468492 0.657533 -0.401980 5 1 0 3.248524 1.224832 0.070717 6 1 0 1.685003 1.220694 -0.870087 7 6 0 -1.606927 0.739284 -0.229885 8 1 0 -2.196703 1.188759 -1.008315 9 6 0 -1.606899 -0.738962 -0.230036 10 1 0 -2.196233 -1.188302 -1.008878 11 6 0 -0.973098 1.527625 0.619291 12 1 0 -1.040216 2.595659 0.541276 13 1 0 -0.364505 1.148443 1.416969 14 6 0 -0.973526 -1.527451 0.619344 15 1 0 -0.365479 -1.148407 1.417504 16 1 0 -1.040519 -2.595471 0.541047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 H 1.072440 1.824753 0.000000 4 C 1.315541 2.092191 2.088591 0.000000 5 H 2.092191 2.450355 3.051659 1.074114 0.000000 6 H 2.088591 3.051659 2.441645 1.072441 1.824754 7 C 4.311575 5.246246 3.884211 4.079870 4.888919 8 H 5.053771 6.053098 4.570661 4.734330 5.551226 9 C 4.079648 4.888679 3.387699 4.311447 5.246148 10 H 4.733663 5.550560 3.883531 5.053226 6.052613 11 C 4.202781 5.069533 4.103265 3.693859 4.267869 12 H 4.877082 5.763108 4.897304 4.117899 4.527017 13 H 3.820575 4.527675 3.878651 3.402269 3.856450 14 C 3.693963 4.267923 3.062431 4.202944 5.069690 15 H 3.403159 3.857274 3.072721 3.821431 4.528479 16 H 4.117650 4.526712 3.362646 4.876935 5.762969 6 7 8 9 10 6 H 0.000000 7 C 3.387982 0.000000 8 H 3.884298 1.075088 0.000000 9 C 3.884139 1.478247 2.160948 0.000000 10 H 4.570177 2.160949 2.377061 1.075089 0.000000 11 C 3.062345 1.320728 2.064253 2.502095 3.394592 12 H 3.362929 2.088535 2.391247 3.469258 4.249437 13 H 3.071860 2.103129 3.039832 2.796152 3.834102 14 C 4.103471 2.502094 3.394588 1.320728 2.064253 15 H 3.879458 2.796152 3.834100 2.103130 3.039832 16 H 4.897233 3.469258 4.249433 2.088536 2.391248 11 12 13 14 15 11 C 0.000000 12 H 1.072980 0.000000 13 H 1.072592 1.821498 0.000000 14 C 3.055076 4.124388 2.857887 0.000000 15 H 2.857882 3.903981 2.296850 1.072593 0.000000 16 H 4.124390 5.191130 3.903989 1.072980 1.821497 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): 4.0856969 1.7267043 1.3362345 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 201.0739566364 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000011 0.000000 0.000003 Rot= 1.000000 0.000000 -0.000006 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=4721212. 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) = -231.655796427 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000728242 -0.000000424 -0.000021796 2 1 0.000147548 -0.000000036 -0.000146849 3 1 -0.000024227 0.000000999 0.000141887 4 6 0.000728510 0.000000436 -0.000022525 5 1 0.000147592 0.000000037 -0.000146963 6 1 -0.000024180 -0.000000994 0.000141763 7 6 -0.000430535 0.000002045 0.000051486 8 1 -0.000044041 -0.000000004 0.000010320 9 6 -0.000427572 -0.000001953 0.000049070 10 1 -0.000043039 0.000000022 0.000009531 11 6 -0.000328689 0.000003806 -0.000025059 12 1 -0.000028960 0.000000277 -0.000001270 13 1 -0.000020045 0.000000618 -0.000007543 14 6 -0.000330832 -0.000003905 -0.000023763 15 1 -0.000021108 -0.000000636 -0.000006744 16 1 -0.000028664 -0.000000287 -0.000001544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728510 RMS 0.000193042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000199 Magnitude of corrector gradient = 0.0013408494 Magnitude of analytic gradient = 0.0013374311 Magnitude of difference = 0.0000074108 Angle between gradients (degrees)= 0.2813 Pt 47 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001289 at pt 74 Maximum DWI gradient std dev = 0.653147433 at pt 107 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 12.43693 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485359 -0.658014 -0.402742 2 1 0 3.287102 -1.225538 0.033981 3 1 0 1.680089 -1.220706 -0.835180 4 6 0 2.485540 0.657541 -0.402746 5 1 0 3.287439 1.224850 0.033970 6 1 0 1.680429 1.220450 -0.835198 7 6 0 -1.616825 0.739329 -0.228692 8 1 0 -2.208504 1.188761 -1.005680 9 6 0 -1.616706 -0.739005 -0.228916 10 1 0 -2.207671 -1.188299 -1.006527 11 6 0 -0.980957 1.527707 0.618954 12 1 0 -1.048437 2.595728 0.541163 13 1 0 -0.370536 1.148597 1.415332 14 6 0 -0.981450 -1.527535 0.619045 15 1 0 -0.371897 -1.148568 1.416155 16 1 0 -1.048632 -2.595545 0.540835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074989 0.000000 3 H 1.073352 1.827006 0.000000 4 C 1.315555 2.092658 2.088914 0.000000 5 H 2.092660 2.450388 3.052825 1.074990 0.000000 6 H 2.088913 3.052823 2.441156 1.073352 1.827007 7 C 4.337139 5.289442 3.883196 4.106870 4.935233 8 H 5.080006 6.091915 4.577747 4.762329 5.593529 9 C 4.106545 4.934892 3.386510 4.336932 5.289279 10 H 4.761333 5.592546 3.891669 5.079164 6.091154 11 C 4.223338 5.112619 4.092609 3.717212 4.318927 12 H 4.895458 5.801397 4.889207 4.139629 4.575628 13 H 3.837366 4.574163 3.857910 3.421070 3.910852 14 C 3.717376 4.319032 3.048394 4.223581 5.112862 15 H 3.422418 3.912110 3.047025 3.838669 4.575401 16 H 4.139258 4.575195 3.351048 4.895231 5.801194 6 7 8 9 10 6 H 0.000000 7 C 3.386917 0.000000 8 H 3.892797 1.075074 0.000000 9 C 3.883058 1.478334 2.160988 0.000000 10 H 4.576980 2.160990 2.377060 1.075073 0.000000 11 C 3.048268 1.320746 2.064265 2.502207 3.394658 12 H 3.351488 2.088530 2.391241 3.469351 4.249474 13 H 3.045736 2.103224 3.039908 2.796343 3.834260 14 C 4.092902 2.502206 3.394652 1.320746 2.064263 15 H 3.859130 2.796342 3.834257 2.103225 3.039907 16 H 4.889076 3.469352 4.249469 2.088532 2.391243 11 12 13 14 15 11 C 0.000000 12 H 1.072975 0.000000 13 H 1.072640 1.821513 0.000000 14 C 3.055242 4.124543 2.858142 0.000000 15 H 2.858135 3.904238 2.297166 1.072640 0.000000 16 H 4.124547 5.191273 3.904249 1.072974 1.821509 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): 4.0920829 1.7055352 1.3227961 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 200.7483841310 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000335 0.000000 -0.000018 Rot= 1.000000 -0.000001 -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=4721212. 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) = -231.655926288 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0022 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=4696609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.06D-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 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 1.62D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-10 7.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 4.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-15 1.81D-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 0.000674238 -0.000546129 -0.000022042 2 1 -0.000421557 0.000259004 -0.000441506 3 1 0.000534878 0.000254154 0.000428615 4 6 0.000675325 0.000546205 -0.000022796 5 1 -0.000421981 -0.000259287 -0.000441923 6 1 0.000534423 -0.000253806 0.000428117 7 6 -0.000381947 -0.000000064 0.000041380 8 1 -0.000035948 -0.000000299 0.000008647 9 6 -0.000377450 0.000000433 0.000037566 10 1 -0.000034686 0.000000163 0.000007068 11 6 -0.000317938 0.000002191 -0.000010026 12 1 -0.000027373 -0.000000006 0.000000264 13 1 -0.000025244 0.000000787 -0.000003381 14 6 -0.000321193 -0.000002617 -0.000007968 15 1 -0.000026574 -0.000000680 -0.000001800 16 1 -0.000026972 -0.000000049 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675325 RMS 0.000287143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001229 at pt 18 Maximum DWI gradient std dev = 0.406938651 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484855 -0.658014 -0.402607 2 1 0 3.286726 -1.225526 0.031726 3 1 0 1.679482 -1.220679 -0.832733 4 6 0 2.485036 0.657541 -0.402611 5 1 0 3.287063 1.224837 0.031716 6 1 0 1.679821 1.220425 -0.832750 7 6 0 -1.616492 0.739328 -0.228812 8 1 0 -2.208017 1.188760 -1.005913 9 6 0 -1.616377 -0.739003 -0.229033 10 1 0 -2.207199 -1.188297 -1.006749 11 6 0 -0.980763 1.527708 0.618934 12 1 0 -1.048208 2.595730 0.541116 13 1 0 -0.370529 1.148600 1.415455 14 6 0 -0.981254 -1.527537 0.619024 15 1 0 -0.371873 -1.148571 1.416267 16 1 0 -1.048408 -2.595546 0.540792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074110 0.000000 3 H 1.072486 1.824978 0.000000 4 C 1.315556 2.092200 2.088453 0.000000 5 H 2.092200 2.450363 3.051579 1.074110 0.000000 6 H 2.088453 3.051580 2.441104 1.072487 1.824979 7 C 4.336337 5.288675 3.881984 4.106023 4.934415 8 H 5.079134 6.090786 4.576903 4.761398 5.592306 9 C 4.105702 4.934078 3.385137 4.336134 5.288514 10 H 4.760416 5.591336 3.890710 5.078304 6.090037 11 C 4.222729 5.112395 4.091195 3.716518 4.318669 12 H 4.894895 5.801132 4.888019 4.138962 4.575305 13 H 3.836981 4.574571 3.856213 3.420637 3.911333 14 C 3.716680 4.318771 3.046518 4.222969 5.112633 15 H 3.421965 3.912573 3.044874 3.838266 4.575791 16 H 4.138596 4.574876 3.349360 4.894672 5.800931 6 7 8 9 10 6 H 0.000000 7 C 3.385540 0.000000 8 H 3.891822 1.075071 0.000000 9 C 3.881850 1.478331 2.160983 0.000000 10 H 4.576150 2.160986 2.377057 1.075071 0.000000 11 C 3.046395 1.320745 2.064259 2.502206 3.394654 12 H 3.349794 2.088532 2.391238 3.469350 4.249471 13 H 3.043604 2.103221 3.039901 2.796341 3.834256 14 C 4.091486 2.502205 3.394648 1.320745 2.064259 15 H 3.857417 2.796340 3.834252 2.103223 3.039902 16 H 4.887892 3.469351 4.249466 2.088534 2.391240 11 12 13 14 15 11 C 0.000000 12 H 1.072975 0.000000 13 H 1.072639 1.821511 0.000000 14 C 3.055245 4.124546 2.858145 0.000000 15 H 2.858138 3.904242 2.297171 1.072640 0.000000 16 H 4.124550 5.191276 3.904252 1.072974 1.821509 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): 4.0923225 1.7062164 1.3231815 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 200.7725739209 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000011 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000007 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=4721212. 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) = -231.655928852 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000677127 -0.000000447 -0.000031126 2 1 0.000128833 0.000000061 -0.000138836 3 1 -0.000014258 0.000001008 0.000132101 4 6 0.000677547 0.000000559 -0.000032267 5 1 0.000128903 -0.000000050 -0.000139015 6 1 -0.000014184 -0.000000995 0.000131907 7 6 -0.000381407 0.000001649 0.000039872 8 1 -0.000036390 -0.000000006 0.000006693 9 6 -0.000376928 -0.000001562 0.000036224 10 1 -0.000034876 0.000000028 0.000005502 11 6 -0.000323595 0.000003361 -0.000004072 12 1 -0.000028051 0.000000241 0.000000148 13 1 -0.000023337 0.000000542 -0.000002968 14 6 -0.000326835 -0.000003555 -0.000002130 15 1 -0.000024943 -0.000000574 -0.000001766 16 1 -0.000027605 -0.000000260 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677547 RMS 0.000178771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000220 Magnitude of corrector gradient = 0.0012421052 Magnitude of analytic gradient = 0.0012385593 Magnitude of difference = 0.0000078815 Angle between gradients (degrees)= 0.3252 Pt 48 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001271 at pt 78 Maximum DWI gradient std dev = 0.686434248 at pt 107 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 12.70143 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.502132 -0.658015 -0.403680 2 1 0 3.323692 -1.225552 -0.005599 3 1 0 1.677272 -1.220447 -0.797897 4 6 0 2.502328 0.657547 -0.403723 5 1 0 3.324056 1.224870 -0.005681 6 1 0 1.677640 1.220196 -0.797991 7 6 0 -1.626004 0.739367 -0.227817 8 1 0 -2.218501 1.188763 -1.004176 9 6 0 -1.625736 -0.739040 -0.228162 10 1 0 -2.217067 -1.188292 -1.005492 11 6 0 -0.989232 1.527783 0.619136 12 1 0 -1.056940 2.595792 0.541473 13 1 0 -0.378162 1.148741 1.415113 14 6 0 -0.989833 -1.527619 0.619292 15 1 0 -0.380160 -1.148725 1.416411 16 1 0 -1.056958 -2.595617 0.540981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074955 0.000000 3 H 1.073374 1.827145 0.000000 4 C 1.315561 2.092655 2.088768 0.000000 5 H 2.092658 2.450423 3.052717 1.074956 0.000000 6 H 2.088766 3.052713 2.440644 1.073374 1.827146 7 C 4.361779 5.330082 3.882975 4.132888 4.978770 8 H 5.104464 6.127150 4.585181 4.788419 5.631894 9 C 4.132393 4.978259 3.386180 4.361444 5.329811 10 H 4.786879 5.630380 3.900000 5.103130 6.125930 11 C 4.244230 5.154848 4.083013 3.740928 4.368822 12 H 4.914017 5.838826 4.881957 4.161560 4.622978 13 H 3.855965 4.621625 3.838655 3.441898 3.966216 14 C 3.741191 4.369008 3.035824 4.244608 5.155233 15 H 3.444000 3.968190 3.023463 3.858010 4.623582 16 H 4.160987 4.622329 3.340614 4.913660 5.838514 6 7 8 9 10 6 H 0.000000 7 C 3.386792 0.000000 8 H 3.901719 1.075054 0.000000 9 C 3.882732 1.478407 2.161016 0.000000 10 H 4.583952 2.161019 2.377056 1.075054 0.000000 11 C 3.035633 1.320761 2.064262 2.502307 3.394711 12 H 3.341311 2.088530 2.391231 3.469434 4.249505 13 H 3.021467 2.103311 3.039968 2.796518 3.834400 14 C 4.083454 2.502305 3.394702 1.320761 2.064260 15 H 3.840561 2.796516 3.834395 2.103312 3.039968 16 H 4.881732 3.469435 4.249497 2.088532 2.391233 11 12 13 14 15 11 C 0.000000 12 H 1.072967 0.000000 13 H 1.072687 1.821522 0.000000 14 C 3.055402 4.124691 2.858386 0.000000 15 H 2.858375 3.904479 2.297467 1.072688 0.000000 16 H 4.124696 5.191409 3.904495 1.072967 1.821518 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): 4.0975685 1.6850586 1.3098332 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 200.4404950924 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000323 0.000000 -0.000016 Rot= 1.000000 -0.000001 -0.000182 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=4721100. 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) = -231.656047518 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0022 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=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 9.07D-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= 1.93D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 7.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-12 4.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622116 -0.000527073 -0.000031851 2 1 -0.000435234 0.000250345 -0.000395151 3 1 0.000538083 0.000244705 0.000380444 4 6 0.000623879 0.000527287 -0.000033114 5 1 -0.000435941 -0.000250948 -0.000395805 6 1 0.000537309 -0.000243975 0.000379660 7 6 -0.000331747 -0.000001599 0.000029310 8 1 -0.000029151 0.000000035 0.000004007 9 6 -0.000324608 0.000001881 0.000023344 10 1 -0.000026893 -0.000000095 0.000001866 11 6 -0.000311434 0.000002636 0.000012716 12 1 -0.000026559 -0.000000039 0.000001731 13 1 -0.000027487 0.000000440 0.000001877 14 6 -0.000316506 -0.000003124 0.000016043 15 1 -0.000029939 -0.000000460 0.000003897 16 1 -0.000025887 -0.000000017 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623879 RMS 0.000272249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001135 at pt 18 Maximum DWI gradient std dev = 0.430375710 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501610 -0.658015 -0.403528 2 1 0 3.323269 -1.225542 -0.007939 3 1 0 1.676674 -1.220423 -0.795339 4 6 0 2.501805 0.657547 -0.403571 5 1 0 3.323632 1.224857 -0.008020 6 1 0 1.677042 1.220175 -0.795434 7 6 0 -1.625675 0.739365 -0.227936 8 1 0 -2.218038 1.188761 -1.004395 9 6 0 -1.625414 -0.739038 -0.228276 10 1 0 -2.216632 -1.188290 -1.005691 11 6 0 -0.989016 1.527785 0.619100 12 1 0 -1.056687 2.595794 0.541406 13 1 0 -0.378112 1.148744 1.415206 14 6 0 -0.989612 -1.527621 0.619253 15 1 0 -0.380081 -1.148728 1.416481 16 1 0 -1.056714 -2.595619 0.540921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074105 0.000000 3 H 1.072538 1.825185 0.000000 4 C 1.315562 2.092212 2.088323 0.000000 5 H 2.092213 2.450399 3.051514 1.074105 0.000000 6 H 2.088324 3.051514 2.440598 1.072539 1.825185 7 C 4.360961 5.329287 3.881781 4.132025 4.977922 8 H 5.103597 6.125999 4.584392 4.787493 5.630646 9 C 4.131537 4.977418 3.384830 4.360632 5.329020 10 H 4.785979 5.629155 3.899116 5.102284 6.124798 11 C 4.243578 5.154589 4.081567 3.740186 4.368521 12 H 4.913416 5.838527 4.880744 4.160847 4.622611 13 H 3.855512 4.621991 3.836875 3.441387 3.966645 14 C 3.740444 4.368702 3.033896 4.243950 5.154966 15 H 3.443454 3.968586 3.021181 3.857523 4.623916 16 H 4.160284 4.621970 3.338887 4.913065 5.838219 6 7 8 9 10 6 H 0.000000 7 C 3.385435 0.000000 8 H 3.900807 1.075053 0.000000 9 C 3.881545 1.478403 2.161012 0.000000 10 H 4.583187 2.161015 2.377052 1.075053 0.000000 11 C 3.033709 1.320762 2.064260 2.502307 3.394710 12 H 3.339572 2.088532 2.391230 3.469433 4.249503 13 H 3.019219 2.103311 3.039966 2.796519 3.834400 14 C 4.082004 2.502305 3.394701 1.320762 2.064259 15 H 3.838753 2.796517 3.834395 2.103313 3.039968 16 H 4.880527 3.469434 4.249495 2.088534 2.391232 11 12 13 14 15 11 C 0.000000 12 H 1.072967 0.000000 13 H 1.072688 1.821522 0.000000 14 C 3.055406 4.124695 2.858391 0.000000 15 H 2.858381 3.904485 2.297474 1.072689 0.000000 16 H 4.124701 5.191413 3.904501 1.072967 1.821519 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): 4.0978211 1.6857517 1.3102263 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 200.4646067657 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000011 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000007 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=4721100. 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) = -231.656049899 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000623814 -0.000000530 -0.000041295 2 1 0.000110023 0.000000228 -0.000127724 3 1 -0.000004696 0.000001007 0.000119197 4 6 0.000624501 0.000000807 -0.000043137 5 1 0.000110137 -0.000000205 -0.000128013 6 1 -0.000004576 -0.000000975 0.000118882 7 6 -0.000330782 0.000001276 0.000028278 8 1 -0.000028691 0.000000001 0.000003103 9 6 -0.000323719 -0.000001193 0.000022550 10 1 -0.000026303 0.000000030 0.000001235 11 6 -0.000317770 0.000002756 0.000017975 12 1 -0.000027205 0.000000182 0.000001760 13 1 -0.000026408 0.000000436 0.000001597 14 6 -0.000322880 -0.000003112 0.000021006 15 1 -0.000028942 -0.000000490 0.000003479 16 1 -0.000026504 -0.000000216 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624501 RMS 0.000164196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000236 Magnitude of corrector gradient = 0.0011410874 Magnitude of analytic gradient = 0.0011375807 Magnitude of difference = 0.0000082352 Angle between gradients (degrees)= 0.3747 Pt 49 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001217 at pt 86 Maximum DWI gradient std dev = 0.717105693 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 12.96589 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.519155 -0.658007 -0.405007 2 1 0 3.358157 -1.225577 -0.045356 3 1 0 1.677026 -1.220207 -0.761245 4 6 0 2.519377 0.657552 -0.405120 5 1 0 3.358572 1.224906 -0.045569 6 1 0 1.677448 1.219972 -0.761481 7 6 0 -1.634723 0.739398 -0.227171 8 1 0 -2.227007 1.188768 -1.003683 9 6 0 -1.634187 -0.739069 -0.227733 10 1 0 -2.224491 -1.188284 -1.005842 11 6 0 -0.998205 1.527848 0.619964 12 1 0 -1.066081 2.595844 0.542389 13 1 0 -0.387561 1.148862 1.416362 14 6 0 -0.999001 -1.527698 0.620235 15 1 0 -0.390707 -1.148872 1.418509 16 1 0 -1.065782 -2.595685 0.541602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074900 0.000000 3 H 1.073385 1.827219 0.000000 4 C 1.315559 2.092643 2.088626 0.000000 5 H 2.092649 2.450482 3.052600 1.074902 0.000000 6 H 2.088624 3.052593 2.440179 1.073384 1.827219 7 C 4.386236 5.368709 3.884967 4.158716 5.020129 8 H 5.127869 6.159668 4.593844 4.813380 5.667272 9 C 4.157914 5.019308 3.388253 4.385671 5.368242 10 H 4.810860 5.664794 3.909307 5.125648 6.157613 11 C 4.266187 5.196335 4.076323 3.765846 4.417716 12 H 4.933459 5.875592 4.877124 4.184526 4.669338 13 H 3.877003 4.669580 3.823216 3.465468 4.022006 14 C 3.766285 4.418045 3.027236 4.266808 5.196976 15 H 3.468926 4.025266 3.005317 3.880383 4.672840 16 H 4.183591 4.668292 3.333518 4.932869 5.875082 6 7 8 9 10 6 H 0.000000 7 C 3.389236 0.000000 8 H 3.912084 1.075037 0.000000 9 C 3.884541 1.478467 2.161039 0.000000 10 H 4.591791 2.161044 2.377054 1.075038 0.000000 11 C 3.026930 1.320775 2.064257 2.502394 3.394760 12 H 3.334675 2.088532 2.391223 3.469506 4.249536 13 H 3.002053 2.103396 3.040028 2.796678 3.834532 14 C 4.077035 2.502392 3.394745 1.320776 2.064257 15 H 3.826362 2.796677 3.834523 2.103401 3.040032 16 H 4.876738 3.469508 4.249522 2.088536 2.391227 11 12 13 14 15 11 C 0.000000 12 H 1.072958 0.000000 13 H 1.072738 1.821531 0.000000 14 C 3.055546 4.124822 2.858609 0.000000 15 H 2.858593 3.904691 2.297736 1.072740 0.000000 16 H 4.124831 5.191529 3.904717 1.072958 1.821527 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): 4.1016280 1.6645627 1.2969651 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 200.1241648928 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000307 0.000000 -0.000013 Rot= 1.000000 -0.000002 -0.000160 -0.000001 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=4721100. 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) = -231.656156907 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0022 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=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 9.08D-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 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 1.09D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 7.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 4.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566507 -0.000496840 -0.000041921 2 1 -0.000433442 0.000236050 -0.000342933 3 1 0.000526051 0.000230406 0.000327385 4 6 0.000569546 0.000497298 -0.000044118 5 1 -0.000434696 -0.000237264 -0.000344003 6 1 0.000524661 -0.000228952 0.000326105 7 6 -0.000281250 -0.000002093 0.000018446 8 1 -0.000022142 0.000000172 0.000000491 9 6 -0.000269259 0.000001927 0.000008686 10 1 -0.000017760 0.000000090 -0.000002242 11 6 -0.000302708 0.000002005 0.000034584 12 1 -0.000025771 -0.000000073 0.000003338 13 1 -0.000029633 0.000000347 0.000005671 14 6 -0.000311018 -0.000002321 0.000040274 15 1 -0.000034524 -0.000000800 0.000007947 16 1 -0.000024563 0.000000047 0.000002292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569546 RMS 0.000253577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000993 at pt 20 Maximum DWI gradient std dev = 0.451960266 at pt 128 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518630 -0.658008 -0.404840 2 1 0 3.357710 -1.225569 -0.047758 3 1 0 1.676448 -1.220186 -0.758602 4 6 0 2.518852 0.657552 -0.404951 5 1 0 3.358122 1.224893 -0.047968 6 1 0 1.676868 1.219954 -0.758836 7 6 0 -1.634410 0.739396 -0.227285 8 1 0 -2.226586 1.188766 -1.003878 9 6 0 -1.633886 -0.739068 -0.227838 10 1 0 -2.224119 -1.188282 -1.005999 11 6 0 -0.997972 1.527851 0.619908 12 1 0 -1.065809 2.595846 0.542298 13 1 0 -0.387468 1.148866 1.416414 14 6 0 -0.998759 -1.527700 0.620173 15 1 0 -0.390561 -1.148876 1.418519 16 1 0 -1.065524 -2.595687 0.541525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074098 0.000000 3 H 1.072596 1.825368 0.000000 4 C 1.315560 2.092227 2.088208 0.000000 5 H 2.092228 2.450461 3.051464 1.074098 0.000000 6 H 2.088210 3.051466 2.440140 1.072598 1.825369 7 C 4.385431 5.367921 3.883817 4.157865 5.019286 8 H 5.127036 6.158534 4.593134 4.812492 5.666042 9 C 4.157077 5.018479 3.386959 4.384876 5.367460 10 H 4.810016 5.663606 3.908535 5.124854 6.156513 11 C 4.265510 5.196062 4.074863 3.765076 4.417397 12 H 4.932833 5.875278 4.875901 4.183785 4.668950 13 H 3.876489 4.669914 3.821367 3.464888 4.022392 14 C 3.765506 4.417718 3.025279 4.266121 5.196690 15 H 3.468283 4.025591 3.002910 3.879808 4.673114 16 H 4.182866 4.667920 3.331778 4.932254 5.874775 6 7 8 9 10 6 H 0.000000 7 C 3.387927 0.000000 8 H 3.911263 1.075036 0.000000 9 C 3.883403 1.478464 2.161035 0.000000 10 H 4.591121 2.161040 2.377050 1.075036 0.000000 11 C 3.024980 1.320776 2.064256 2.502394 3.394758 12 H 3.332913 2.088534 2.391222 3.469506 4.249533 13 H 2.999709 2.103396 3.040027 2.796679 3.834531 14 C 4.075568 2.502392 3.394745 1.320776 2.064255 15 H 3.824461 2.796677 3.834523 2.103400 3.040029 16 H 4.875528 3.469507 4.249520 2.088538 2.391226 11 12 13 14 15 11 C 0.000000 12 H 1.072958 0.000000 13 H 1.072738 1.821531 0.000000 14 C 3.055551 4.124827 2.858616 0.000000 15 H 2.858600 3.904698 2.297745 1.072739 0.000000 16 H 4.124836 5.191534 3.904724 1.072958 1.821526 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): 4.1018991 1.6652464 1.2973528 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 200.1476698851 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000010 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000007 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=4721100. 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) = -231.656159017 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000567406 -0.000000594 -0.000051070 2 1 0.000092026 0.000000366 -0.000114219 3 1 0.000003634 0.000001058 0.000104227 4 6 0.000568585 0.000001162 -0.000054171 5 1 0.000092221 -0.000000331 -0.000114706 6 1 0.000003840 -0.000000982 0.000103696 7 6 -0.000280062 0.000000943 0.000017565 8 1 -0.000021387 0.000000016 -0.000000115 9 6 -0.000268311 -0.000000863 0.000008110 10 1 -0.000017411 0.000000031 -0.000003195 11 6 -0.000309342 0.000001992 0.000039258 12 1 -0.000026382 0.000000129 0.000003495 13 1 -0.000028768 0.000000315 0.000005682 14 6 -0.000317846 -0.000002640 0.000044246 15 1 -0.000032985 -0.000000414 0.000008779 16 1 -0.000025217 -0.000000189 0.000002418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568585 RMS 0.000149358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000238 Magnitude of corrector gradient = 0.0010379849 Magnitude of analytic gradient = 0.0010347859 Magnitude of difference = 0.0000082597 Angle between gradients (degrees)= 0.4210 Pt 50 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 96 Maximum DWI gradient std dev = 0.743139622 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26440 NET REACTION COORDINATE UP TO THIS POINT = 13.23030 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536396 -0.657989 -0.406778 2 1 0 3.390413 -1.225608 -0.084728 3 1 0 1.679351 -1.219984 -0.725829 4 6 0 2.536672 0.657560 -0.407027 5 1 0 3.390927 1.224956 -0.085197 6 1 0 1.679881 1.219789 -0.726342 7 6 0 -1.642912 0.739423 -0.226758 8 1 0 -2.233943 1.188780 -1.004210 9 6 0 -1.641855 -0.739092 -0.227739 10 1 0 -2.229330 -1.188272 -1.007990 11 6 0 -1.007934 1.527895 0.621534 12 1 0 -1.076033 2.595876 0.544098 13 1 0 -0.398759 1.148948 1.419144 14 6 0 -1.009107 -1.527774 0.622027 15 1 0 -0.404130 -1.149011 1.422923 16 1 0 -1.075118 -2.595751 0.542744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074827 0.000000 3 H 1.073387 1.827232 0.000000 4 C 1.315549 2.092624 2.088494 0.000000 5 H 2.092634 2.450564 3.052480 1.074832 0.000000 6 H 2.088490 3.052467 2.439773 1.073385 1.827231 7 C 4.410417 5.405172 3.889187 4.184270 5.059181 8 H 5.150109 6.189354 4.603641 4.837106 5.699566 9 C 4.182871 5.057754 3.392604 4.409407 5.404322 10 H 4.832681 5.695202 3.918981 5.146167 6.185670 11 C 4.289265 5.236989 4.072804 3.792051 4.465559 12 H 4.953932 5.911710 4.875002 4.208723 4.714782 13 H 3.900532 4.717836 3.811993 3.491864 4.078056 14 C 3.792830 4.466160 3.023121 4.290360 5.238129 15 H 3.497943 4.083802 2.993838 3.906499 4.723622 16 H 4.207083 4.712959 3.330032 4.952891 5.910810 6 7 8 9 10 6 H 0.000000 7 C 3.394302 0.000000 8 H 3.923798 1.075022 0.000000 9 C 3.888412 1.478516 2.161057 0.000000 10 H 4.600002 2.161070 2.377060 1.075027 0.000000 11 C 3.022590 1.320789 2.064253 2.502469 3.394808 12 H 3.332071 2.088537 2.391220 3.469568 4.249571 13 H 2.988122 2.103478 3.040088 2.796821 3.834654 14 C 4.074047 2.502465 3.394781 1.320792 2.064258 15 H 3.817546 2.796822 3.834640 2.103493 3.040105 16 H 4.874315 3.469569 4.249544 2.088544 2.391230 11 12 13 14 15 11 C 0.000000 12 H 1.072948 0.000000 13 H 1.072789 1.821540 0.000000 14 C 3.055670 4.124930 2.858805 0.000000 15 H 2.858781 3.904865 2.297969 1.072798 0.000000 16 H 4.124946 5.191627 3.904909 1.072948 1.821537 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): 4.1039917 1.6440734 1.2842248 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 199.7986838290 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000286 0.000000 -0.000007 Rot= 1.000000 -0.000003 -0.000135 -0.000001 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=4721100. 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) = -231.656254338 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0022 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=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 9.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.06D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 7.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-12 4.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506884 -0.000457114 -0.000050779 2 1 -0.000416505 0.000216709 -0.000288536 3 1 0.000499724 0.000212350 0.000273401 4 6 0.000512458 0.000458029 -0.000054812 5 1 -0.000418863 -0.000219145 -0.000290375 6 1 0.000497078 -0.000209454 0.000271213 7 6 -0.000232734 -0.000001084 0.000010553 8 1 -0.000015442 0.000000120 -0.000001175 9 6 -0.000211128 -0.000000690 -0.000006318 10 1 -0.000006146 0.000001223 -0.000003995 11 6 -0.000290110 -0.000000155 0.000052906 12 1 -0.000025076 -0.000000117 0.000005037 13 1 -0.000031092 0.000000476 0.000007311 14 6 -0.000304620 0.000000895 0.000063335 15 1 -0.000041716 -0.000002266 0.000008751 16 1 -0.000022710 0.000000221 0.000003484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512458 RMS 0.000231679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000848 at pt 20 Maximum DWI gradient std dev = 0.470033160 at pt 170 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535891 -0.657990 -0.406599 2 1 0 3.389963 -1.225604 -0.087155 3 1 0 1.678812 -1.219964 -0.723142 4 6 0 2.536165 0.657560 -0.406845 5 1 0 3.390473 1.224942 -0.087618 6 1 0 1.679338 1.219777 -0.723651 7 6 0 -1.642624 0.739422 -0.226865 8 1 0 -2.233572 1.188778 -1.004379 9 6 0 -1.641590 -0.739091 -0.227826 10 1 0 -2.229049 -1.188269 -1.008082 11 6 0 -1.007694 1.527899 0.621457 12 1 0 -1.075748 2.595879 0.543981 13 1 0 -0.398636 1.148954 1.419156 14 6 0 -1.008850 -1.527777 0.621938 15 1 0 -0.403910 -1.149016 1.422853 16 1 0 -1.074859 -2.595753 0.542653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074090 0.000000 3 H 1.072659 1.825527 0.000000 4 C 1.315550 2.092243 2.088108 0.000000 5 H 2.092246 2.450547 3.051432 1.074090 0.000000 6 H 2.088112 3.051434 2.439741 1.072663 1.825526 7 C 4.409655 5.404423 3.888114 4.183464 5.058378 8 H 5.149337 6.188271 4.603030 4.836283 5.698389 9 C 4.182091 5.056976 3.391408 4.408664 5.403586 10 H 4.831939 5.694103 3.918364 5.145468 6.184648 11 C 4.288590 5.236726 4.071365 3.791283 4.465248 12 H 4.953302 5.911399 4.873793 4.207976 4.714394 13 H 3.899984 4.718154 3.810118 3.491246 4.078417 14 C 3.792045 4.465835 3.021178 4.289665 5.237841 15 H 3.497204 4.084050 2.991331 3.905836 4.723827 16 H 4.206367 4.712601 3.328324 4.952281 5.910512 6 7 8 9 10 6 H 0.000000 7 C 3.393077 0.000000 8 H 3.923090 1.075020 0.000000 9 C 3.887360 1.478513 2.161054 0.000000 10 H 4.599465 2.161062 2.377054 1.075020 0.000000 11 C 3.020661 1.320788 2.064249 2.502468 3.394801 12 H 3.330322 2.088537 2.391216 3.469566 4.249563 13 H 2.985735 2.103475 3.040082 2.796819 3.834646 14 C 4.072593 2.502464 3.394778 1.320789 2.064247 15 H 3.815571 2.796816 3.834631 2.103481 3.040085 16 H 4.873130 3.469569 4.249541 2.088544 2.391222 11 12 13 14 15 11 C 0.000000 12 H 1.072948 0.000000 13 H 1.072788 1.821539 0.000000 14 C 3.055676 4.124936 2.858812 0.000000 15 H 2.858787 3.904872 2.297979 1.072789 0.000000 16 H 4.124952 5.191633 3.904916 1.072948 1.821530 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): 4.1042844 1.6447234 1.2845921 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 199.8210574690 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000009 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000008 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=4721100. 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) = -231.656256118 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000507993 -0.000000492 -0.000058881 2 1 0.000075466 0.000000500 -0.000099460 3 1 0.000009917 0.000001086 0.000088521 4 6 0.000510127 0.000001611 -0.000064380 5 1 0.000075819 -0.000000450 -0.000100325 6 1 0.000010285 -0.000000917 0.000087577 7 6 -0.000231721 0.000000666 0.000009172 8 1 -0.000015159 0.000000038 -0.000002449 9 6 -0.000210800 -0.000000587 -0.000007461 10 1 -0.000008080 0.000000045 -0.000007861 11 6 -0.000296318 0.000001112 0.000057580 12 1 -0.000025619 0.000000056 0.000005330 13 1 -0.000029701 0.000000175 0.000008705 14 6 -0.000311451 -0.000002318 0.000066358 15 1 -0.000037211 -0.000000360 0.000014140 16 1 -0.000023547 -0.000000166 0.000003435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510127 RMS 0.000134472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000222 Magnitude of corrector gradient = 0.0009343143 Magnitude of analytic gradient = 0.0009316515 Magnitude of difference = 0.0000079201 Angle between gradients (degrees)= 0.4581 Pt 51 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000959 at pt 108 Maximum DWI gradient std dev = 0.763209482 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 13.49465 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553720 -0.657950 -0.409002 2 1 0 3.420378 -1.225644 -0.123173 3 1 0 1.684018 -1.219760 -0.692093 4 6 0 2.554110 0.657582 -0.409535 5 1 0 3.421102 1.225021 -0.124177 6 1 0 1.684775 1.219669 -0.693185 7 6 0 -1.650545 0.739443 -0.226511 8 1 0 -2.239576 1.188806 -1.005459 9 6 0 -1.648390 -0.739109 -0.228365 10 1 0 -2.230537 -1.188248 -1.012623 11 6 0 -1.018355 1.527913 0.623882 12 1 0 -1.087032 2.595876 0.546876 13 1 0 -0.411312 1.148981 1.423191 14 6 0 -1.020324 -1.527857 0.624838 15 1 0 -0.421377 -1.149158 1.430375 16 1 0 -1.084820 -2.595824 0.544338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074742 0.000000 3 H 1.073384 1.827198 0.000000 4 C 1.315532 2.092598 2.088376 0.000000 5 H 2.092619 2.450665 3.052367 1.074752 0.000000 6 H 2.088367 3.052342 2.439429 1.073379 1.827192 7 C 4.434169 5.439348 3.895452 4.209432 5.095867 8 H 5.171262 6.216355 4.614539 4.859706 5.728983 9 C 4.206774 5.093151 3.398677 4.432220 5.437684 10 H 4.851257 5.720609 3.927783 5.163687 6.209206 11 C 4.313302 5.276602 4.072385 3.819416 4.512219 12 H 4.975557 5.947246 4.875740 4.234339 4.759499 13 H 3.925983 4.765704 3.804703 3.520524 4.133706 14 C 3.820910 4.513390 3.023689 4.315397 5.278790 15 H 3.532110 4.144689 2.990409 3.937399 4.776820 16 H 4.231216 4.756024 3.329981 4.973564 5.945511 6 7 8 9 10 6 H 0.000000 7 C 3.401876 0.000000 8 H 3.936876 1.075009 0.000000 9 C 3.893951 1.478555 2.161071 0.000000 10 H 4.607578 2.161101 2.377082 1.075027 0.000000 11 C 3.022680 1.320802 2.064250 2.502531 3.394860 12 H 3.333859 2.088544 2.391223 3.469618 4.249617 13 H 2.979535 2.103553 3.040144 2.796942 3.834764 14 C 4.074757 2.502523 3.394804 1.320812 2.064274 15 H 3.815328 2.796952 3.834737 2.103597 3.040202 16 H 4.874434 3.469620 4.249559 2.088557 2.391248 11 12 13 14 15 11 C 0.000000 12 H 1.072936 0.000000 13 H 1.072840 1.821547 0.000000 14 C 3.055771 4.125009 2.858972 0.000000 15 H 2.858937 3.904990 2.298172 1.072866 0.000000 16 H 4.125040 5.191702 3.905068 1.072937 1.821554 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): 4.1044448 1.6237289 1.2717070 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 199.4656215656 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000259 0.000000 0.000001 Rot= 1.000000 -0.000006 -0.000106 -0.000003 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720992. 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) = -231.656340216 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0022 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=4696345. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 9.10D-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 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-10 7.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-12 4.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443215 -0.000411385 -0.000056708 2 1 -0.000387354 0.000193671 -0.000235898 3 1 0.000463041 0.000192712 0.000222736 4 6 0.000454169 0.000413217 -0.000064634 5 1 -0.000392069 -0.000198694 -0.000239258 6 1 0.000457671 -0.000186750 0.000218775 7 6 -0.000190698 0.000001184 0.000008448 8 1 -0.000010727 0.000000187 -0.000000591 9 6 -0.000148295 -0.000008317 -0.000022700 10 1 0.000010971 0.000004628 -0.000000776 11 6 -0.000271344 -0.000003786 0.000064391 12 1 -0.000024799 -0.000000342 0.000006858 13 1 -0.000030050 0.000000446 0.000006690 14 6 -0.000298740 0.000008666 0.000085152 15 1 -0.000055306 -0.000006330 0.000002858 16 1 -0.000019684 0.000000894 0.000004658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463041 RMS 0.000207959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000690 at pt 22 Maximum DWI gradient std dev = 0.483228049 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553256 -0.657951 -0.408819 2 1 0 3.419942 -1.225647 -0.125573 3 1 0 1.683545 -1.219739 -0.689425 4 6 0 2.553641 0.657582 -0.409346 5 1 0 3.420659 1.225004 -0.126566 6 1 0 1.684294 1.219663 -0.690508 7 6 0 -1.650289 0.739442 -0.226612 8 1 0 -2.239241 1.188802 -1.005615 9 6 0 -1.648176 -0.739108 -0.228425 10 1 0 -2.230373 -1.188245 -1.012618 11 6 0 -1.018124 1.527917 0.623789 12 1 0 -1.086739 2.595880 0.546728 13 1 0 -0.411195 1.148987 1.423182 14 6 0 -1.020061 -1.527858 0.624721 15 1 0 -0.421077 -1.149162 1.430196 16 1 0 -1.084577 -2.595825 0.544244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074082 0.000000 3 H 1.072726 1.825661 0.000000 4 C 1.315534 2.092261 2.088024 0.000000 5 H 2.092266 2.450651 3.051416 1.074082 0.000000 6 H 2.088033 3.051421 2.439402 1.072731 1.825657 7 C 4.433474 5.438660 3.894488 4.208696 5.095124 8 H 5.170560 6.215336 4.614033 4.858956 5.727871 9 C 4.206085 5.092457 3.397630 4.431562 5.437020 10 H 4.850659 5.719643 3.927366 5.163120 6.208303 11 C 4.312662 5.276371 4.071015 3.818685 4.511937 12 H 4.974942 5.946952 4.874577 4.233609 4.759124 13 H 3.925458 4.766040 3.802881 3.519928 4.134078 14 C 3.820148 4.513081 3.021821 4.314718 5.278510 15 H 3.531278 4.144840 2.987844 3.936647 4.776935 16 H 4.230545 4.755706 3.328371 4.972989 5.945239 6 7 8 9 10 6 H 0.000000 7 C 3.400772 0.000000 8 H 3.936289 1.075005 0.000000 9 C 3.893026 1.478552 2.161069 0.000000 10 H 4.607211 2.161083 2.377074 1.075006 0.000000 11 C 3.020837 1.320798 2.064240 2.502526 3.394837 12 H 3.332169 2.088542 2.391213 3.469613 4.249596 13 H 2.977205 2.103545 3.040131 2.796932 3.834734 14 C 4.073356 2.502520 3.394796 1.320801 2.064237 15 H 3.813307 2.796927 3.834706 2.103554 3.040135 16 H 4.873315 3.469618 4.249555 2.088555 2.391224 11 12 13 14 15 11 C 0.000000 12 H 1.072936 0.000000 13 H 1.072837 1.821546 0.000000 14 C 3.055776 4.125015 2.858979 0.000000 15 H 2.858935 3.904992 2.298181 1.072838 0.000000 16 H 4.125044 5.191706 3.905072 1.072936 1.821531 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): 4.1047594 1.6243221 1.2720400 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 199.4864894660 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000008 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=4720992. 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) = -231.656341652 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000446051 -0.000000008 -0.000063117 2 1 0.000060834 0.000000575 -0.000084601 3 1 0.000013796 0.000001137 0.000073605 4 6 0.000450172 0.000002265 -0.000073541 5 1 0.000061514 -0.000000518 -0.000086245 6 1 0.000014503 -0.000000757 0.000071811 7 6 -0.000190189 0.000000424 0.000005843 8 1 -0.000011263 0.000000066 -0.000003000 9 6 -0.000149734 -0.000000344 -0.000025806 10 1 0.000002429 0.000000095 -0.000013287 11 6 -0.000276030 -0.000000006 0.000070337 12 1 -0.000025159 -0.000000045 0.000007402 13 1 -0.000027993 0.000000003 0.000009689 14 6 -0.000305265 -0.000002349 0.000087095 15 1 -0.000042516 -0.000000371 0.000020013 16 1 -0.000021152 -0.000000168 0.000003802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450172 RMS 0.000119881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000191 Magnitude of corrector gradient = 0.0008325726 Magnitude of analytic gradient = 0.0008305633 Magnitude of difference = 0.0000072375 Angle between gradients (degrees)= 0.4791 Pt 52 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 122 Maximum DWI gradient std dev = 0.776382698 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26429 NET REACTION COORDINATE UP TO THIS POINT = 13.75894 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570797 -0.657866 -0.411582 2 1 0 3.447829 -1.225684 -0.160049 3 1 0 1.690511 -1.219477 -0.660244 4 6 0 2.571448 0.657644 -0.412757 5 1 0 3.449035 1.225096 -0.162259 6 1 0 1.691786 1.219663 -0.662649 7 6 0 -1.657805 0.739456 -0.226152 8 1 0 -2.245224 1.188852 -1.006276 9 6 0 -1.653113 -0.739118 -0.229994 10 1 0 -2.225967 -1.188185 -1.021145 11 6 0 -1.029101 1.527876 0.626884 12 1 0 -1.099521 2.595812 0.551229 13 1 0 -0.423487 1.148915 1.427322 14 6 0 -1.032907 -1.527968 0.628897 15 1 0 -0.444390 -1.149357 1.442257 16 1 0 -1.094314 -2.595926 0.546000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.827129 0.000000 4 C 1.315511 2.092565 2.088272 0.000000 5 H 2.092609 2.450781 3.052267 1.074668 0.000000 6 H 2.088256 3.052215 2.439141 1.073367 1.827114 7 C 4.457350 5.471164 3.903469 4.234158 5.130277 8 H 5.192118 6.241549 4.627072 4.882088 5.756585 9 C 4.228592 5.124573 3.405243 4.453230 5.467599 10 H 4.864335 5.738890 3.933196 5.176139 6.226337 11 C 4.337644 5.314533 4.074425 3.847352 4.557206 12 H 4.998466 5.982318 4.879382 4.261664 4.803883 13 H 3.951173 4.810983 3.799500 3.549208 4.186765 14 C 3.850501 4.559693 3.028871 4.342041 5.319126 15 H 3.573463 4.209819 2.997204 3.975124 4.834383 16 H 4.255124 4.796574 3.332400 4.994271 5.978617 6 7 8 9 10 6 H 0.000000 7 C 3.411874 0.000000 8 H 3.952098 1.074994 0.000000 9 C 3.900303 1.478586 2.161083 0.000000 10 H 4.612488 2.161163 2.377162 1.075056 0.000000 11 C 3.026734 1.320812 2.064244 2.502577 3.394919 12 H 3.340461 2.088554 2.391232 3.469658 4.249691 13 H 2.974452 2.103609 3.040184 2.797024 3.834835 14 C 4.079402 2.502562 3.394792 1.320845 2.064336 15 H 3.821797 2.797066 3.834780 2.103741 3.040374 16 H 4.876670 3.469657 4.249554 2.088579 2.391301 11 12 13 14 15 11 C 0.000000 12 H 1.072925 0.000000 13 H 1.072884 1.821557 0.000000 14 C 3.055847 4.125049 2.859122 0.000000 15 H 2.859073 3.905050 2.298416 1.072964 0.000000 16 H 4.125111 5.191743 3.905198 1.072930 1.821603 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): 4.1028794 1.6038499 1.2596107 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 199.1302453145 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000223 -0.000001 0.000011 Rot= 1.000000 -0.000014 -0.000076 -0.000006 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=4720936. 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) = -231.656415669 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0022 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=4696277. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 9.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 1.52D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 9.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 7.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-12 4.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375431 -0.000361659 -0.000057470 2 1 -0.000347860 0.000167243 -0.000187324 3 1 0.000419956 0.000173725 0.000178444 4 6 0.000398592 0.000365477 -0.000074402 5 1 -0.000357903 -0.000178091 -0.000193907 6 1 0.000408302 -0.000160805 0.000170781 7 6 -0.000166032 0.000001807 0.000016558 8 1 -0.000012545 0.000001080 0.000002069 9 6 -0.000074325 -0.000026639 -0.000045390 10 1 0.000043026 0.000014930 0.000015717 11 6 -0.000240712 -0.000006818 0.000065253 12 1 -0.000025752 -0.000002112 0.000009303 13 1 -0.000021874 -0.000000499 0.000004294 14 6 -0.000297432 0.000026422 0.000110561 15 1 -0.000087333 -0.000018202 -0.000021278 16 1 -0.000013538 0.000004142 0.000006790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419956 RMS 0.000184097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000546 at pt 22 Maximum DWI gradient std dev = 0.488589525 at pt 169 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570392 -0.657870 -0.411406 2 1 0 3.447418 -1.225698 -0.162348 3 1 0 1.690135 -1.219450 -0.657692 4 6 0 2.571034 0.657642 -0.412566 5 1 0 3.448608 1.225071 -0.164534 6 1 0 1.691390 1.219668 -0.660074 7 6 0 -1.657574 0.739454 -0.226255 8 1 0 -2.244881 1.188844 -1.006464 9 6 0 -1.652960 -0.739115 -0.230010 10 1 0 -2.225938 -1.188177 -1.020990 11 6 0 -1.028901 1.527880 0.626788 12 1 0 -1.099222 2.595814 0.551044 13 1 0 -0.423444 1.148922 1.427344 14 6 0 -1.032646 -1.527966 0.628749 15 1 0 -0.444008 -1.149360 1.441918 16 1 0 -1.094105 -2.595921 0.545930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074073 0.000000 3 H 1.072792 1.825774 0.000000 4 C 1.315512 2.092278 2.087952 0.000000 5 H 2.092289 2.450770 3.051412 1.074072 0.000000 6 H 2.087972 3.051423 2.439120 1.072803 1.825761 7 C 4.456736 5.470544 3.902640 4.233501 5.129593 8 H 5.191464 6.240578 4.626648 4.881386 5.755517 9 C 4.228026 5.123982 3.404396 4.452682 5.467019 10 H 4.863908 5.738087 3.933013 5.175728 6.225572 11 C 4.337080 5.314354 4.073189 3.846700 4.556969 12 H 4.997882 5.982041 4.878298 4.260966 4.803513 13 H 3.950767 4.811394 3.797865 3.548736 4.187202 14 C 3.849789 4.559405 3.027152 4.341397 5.318848 15 H 3.572532 4.209833 2.994635 3.974273 4.834363 16 H 4.254536 4.796311 3.330971 4.993759 5.978376 6 7 8 9 10 6 H 0.000000 7 C 3.410919 0.000000 8 H 3.951603 1.074992 0.000000 9 C 3.899546 1.478581 2.161082 0.000000 10 H 4.612314 2.161111 2.377140 1.074993 0.000000 11 C 3.025061 1.320805 2.064234 2.502562 3.394854 12 H 3.338876 2.088546 2.391219 3.469643 4.249631 13 H 2.972346 2.103599 3.040172 2.797001 3.834756 14 C 4.078104 2.502551 3.394774 1.320811 2.064229 15 H 3.819763 2.796991 3.834698 2.103617 3.040180 16 H 4.875669 3.469653 4.249548 2.088571 2.391240 11 12 13 14 15 11 C 0.000000 12 H 1.072923 0.000000 13 H 1.072883 1.821558 0.000000 14 C 3.055849 4.125049 2.859128 0.000000 15 H 2.859047 3.905033 2.298420 1.072884 0.000000 16 H 4.125109 5.191740 3.905193 1.072923 1.821527 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): 4.1032155 1.6043693 1.2598999 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 199.1495980894 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000006 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000007 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=4720936. 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) = -231.656416753 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 0.000382644 0.000001339 -0.000061522 2 1 0.000048291 0.000000554 -0.000070494 3 1 0.000015188 0.000001280 0.000060941 4 6 0.000391231 0.000003487 -0.000082951 5 1 0.000049694 -0.000000521 -0.000073880 6 1 0.000016664 -0.000000404 0.000057246 7 6 -0.000164856 0.000000083 0.000013850 8 1 -0.000012536 0.000000080 0.000000264 9 6 -0.000078799 0.000000009 -0.000052127 10 1 0.000016586 0.000000255 -0.000021164 11 6 -0.000243211 -0.000001823 0.000073481 12 1 -0.000025772 -0.000000242 0.000010322 13 1 -0.000020851 -0.000000256 0.000006546 14 6 -0.000305305 -0.000003108 0.000108604 15 1 -0.000051720 -0.000000523 0.000028052 16 1 -0.000017248 -0.000000212 0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391231 RMS 0.000106522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000148 Magnitude of corrector gradient = 0.0007393821 Magnitude of analytic gradient = 0.0007380047 Magnitude of difference = 0.0000062068 Angle between gradients (degrees)= 0.4694 Pt 53 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000630 at pt 142 Maximum DWI gradient std dev = 0.778923900 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26406 NET REACTION COORDINATE UP TO THIS POINT = 14.02300 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586705 -0.657680 -0.414119 2 1 0 3.471784 -1.225734 -0.193758 3 1 0 1.697785 -1.218987 -0.630563 4 6 0 2.587973 0.657805 -0.416803 5 1 0 3.474132 1.225165 -0.198803 6 1 0 1.700282 1.219913 -0.636059 7 6 0 -1.665421 0.739449 -0.224847 8 1 0 -2.255031 1.188910 -1.003268 9 6 0 -1.654566 -0.739104 -0.233426 10 1 0 -2.210964 -1.187984 -1.036502 11 6 0 -1.038906 1.527716 0.629937 12 1 0 -1.114300 2.595584 0.558180 13 1 0 -0.430041 1.148646 1.427918 14 6 0 -1.047167 -1.528161 0.634484 15 1 0 -0.477245 -1.149722 1.461328 16 1 0 -1.101823 -2.596097 0.546555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074528 0.000000 3 H 1.073355 1.826997 0.000000 4 C 1.315488 2.092508 2.088175 0.000000 5 H 2.092604 2.450905 3.052164 1.074569 0.000000 6 H 2.088147 3.052055 2.438908 1.073328 1.826954 7 C 4.479773 5.500344 3.912957 4.258505 5.162519 8 H 5.215304 6.267553 4.643451 4.907209 5.785480 9 C 4.245899 5.149549 3.409731 4.470360 5.492094 10 H 4.866848 5.745021 3.929894 5.178876 6.232603 11 C 4.360167 5.348484 4.077097 3.873843 4.598463 12 H 5.022601 6.016648 4.885887 4.290967 4.848172 13 H 3.969466 4.846828 3.790867 3.571039 4.230205 14 C 3.881022 4.604169 3.038206 4.370113 5.358854 15 H 3.625906 4.282513 3.018537 4.023691 4.899949 16 H 4.276166 4.831547 3.334644 5.013036 6.008075 6 7 8 9 10 6 H 0.000000 7 C 3.424602 0.000000 8 H 3.972443 1.074986 0.000000 9 C 3.905748 1.478618 2.161123 0.000000 10 H 4.610442 2.161342 2.377535 1.075176 0.000000 11 C 3.033256 1.320811 2.064245 2.502580 3.394962 12 H 3.352693 2.088565 2.391259 3.469679 4.249833 13 H 2.967045 2.103625 3.040210 2.796985 3.834696 14 C 4.088358 2.502547 3.394649 1.320914 2.064544 15 H 3.841332 2.797126 3.834573 2.104016 3.040789 16 H 4.879785 3.469664 4.249484 2.088616 2.391452 11 12 13 14 15 11 C 0.000000 12 H 1.072929 0.000000 13 H 1.072933 1.821616 0.000000 14 C 3.055891 4.124997 2.859313 0.000000 15 H 2.859256 3.904975 2.299095 1.073171 0.000000 16 H 4.125135 5.191709 3.905277 1.072943 1.821787 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): 4.0995278 1.5853393 1.2484774 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 198.8088154557 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000174 -0.000002 0.000023 Rot= 1.000000 -0.000034 -0.000045 -0.000015 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=4720841. 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) = -231.656483886 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0022 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=4696145. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 9.13D-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= 1.93D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 9.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 7.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 4.41D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303683 -0.000296988 -0.000049255 2 1 -0.000286125 0.000131392 -0.000140544 3 1 0.000362483 0.000153173 0.000139991 4 6 0.000354136 0.000305428 -0.000088295 5 1 -0.000307501 -0.000154786 -0.000153998 6 1 0.000337157 -0.000125053 0.000124612 7 6 -0.000189182 -0.000008360 0.000038247 8 1 -0.000026415 -0.000000635 0.000013435 9 6 0.000024411 -0.000069947 -0.000092882 10 1 0.000120094 0.000049901 0.000077061 11 6 -0.000178418 -0.000003275 0.000057175 12 1 -0.000028067 -0.000014982 0.000016187 13 1 -0.000004663 0.000002092 -0.000010782 14 6 -0.000306415 0.000068837 0.000162472 15 1 -0.000177464 -0.000058113 -0.000109125 16 1 0.000002287 0.000021316 0.000015701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362483 RMS 0.000162914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000434 at pt 22 Maximum DWI gradient std dev = 0.467655617 at pt 169 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 14.28576 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599117 -0.657310 -0.415688 2 1 0 3.489384 -1.225827 -0.219664 3 1 0 1.703845 -1.218068 -0.605174 4 6 0 2.601622 0.658146 -0.421399 5 1 0 3.494017 1.225160 -0.230402 6 1 0 1.708780 1.220646 -0.616887 7 6 0 -1.674461 0.739359 -0.221243 8 1 0 -2.275803 1.188789 -0.990790 9 6 0 -1.650812 -0.739004 -0.239416 10 1 0 -2.180281 -1.187341 -1.061196 11 6 0 -1.044899 1.527314 0.631580 12 1 0 -1.131323 2.594967 0.568637 13 1 0 -0.421632 1.148036 1.418516 14 6 0 -1.062393 -1.528476 0.641276 15 1 0 -0.523329 -1.150407 1.489278 16 1 0 -1.103797 -2.596287 0.544100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074343 0.000000 3 H 1.073250 1.826699 0.000000 4 C 1.315471 2.092409 2.088050 0.000000 5 H 2.092575 2.451015 3.051971 1.074408 0.000000 6 H 2.088037 3.051814 2.438747 1.073214 1.826598 7 C 4.500218 5.525148 3.923248 4.281535 5.191267 8 H 5.244394 6.297809 4.666826 4.939136 5.819823 9 C 4.254368 5.163236 3.408373 4.479771 5.507022 10 H 4.851831 5.731908 3.910926 5.165439 6.221578 11 C 4.375866 5.372534 4.077042 3.893755 4.629910 12 H 5.046026 6.047381 4.894409 4.320454 4.889642 13 H 3.968438 4.859517 3.769804 3.572862 4.249374 14 C 3.909317 4.642359 3.049929 4.397227 5.394739 15 H 3.690760 4.362115 3.058041 4.084957 4.973901 16 H 4.288636 4.853742 3.332143 5.025302 6.028532 6 7 8 9 10 6 H 0.000000 7 C 3.440130 0.000000 8 H 4.002215 1.075083 0.000000 9 C 3.907630 1.478664 2.161380 0.000000 10 H 4.595717 2.161838 2.379091 1.075484 0.000000 11 C 3.038990 1.320806 2.064415 2.502391 3.394692 12 H 3.370520 2.088586 2.391440 3.469608 4.250002 13 H 2.947336 2.103666 3.040456 2.796523 3.833511 14 C 4.101225 2.502327 3.394044 1.321031 2.065057 15 H 3.878162 2.796820 3.833242 2.104484 3.041673 16 H 4.881338 3.469574 4.249270 2.088689 2.391846 11 12 13 14 15 11 C 0.000000 12 H 1.072993 0.000000 13 H 1.073118 1.821967 0.000000 14 C 3.055855 4.124659 2.859789 0.000000 15 H 2.859698 3.904493 2.301780 1.073608 0.000000 16 H 4.124949 5.191385 3.905113 1.073023 1.822326 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): 4.0958354 1.5705981 1.2397228 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 198.5466902266 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= 6.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000107 -0.000003 0.000031 Rot= 1.000000 -0.000068 -0.000024 -0.000032 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=4720854. 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) = -231.656555611 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0022 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=4696158. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-02 9.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 9.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 7.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 4.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-15 1.58D-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 0.000238863 -0.000186147 -0.000027083 2 1 -0.000173906 0.000075796 -0.000091147 3 1 0.000257323 0.000115864 0.000102792 4 6 0.000329529 0.000204979 -0.000114151 5 1 -0.000206785 -0.000113745 -0.000115470 6 1 0.000217703 -0.000069223 0.000075665 7 6 -0.000310069 -0.000028080 0.000063564 8 1 -0.000022601 -0.000035742 0.000088116 9 6 0.000147467 -0.000138532 -0.000206746 10 1 0.000277172 0.000138933 0.000231580 11 6 -0.000039277 -0.000001579 0.000071204 12 1 -0.000022297 -0.000070592 0.000042268 13 1 -0.000030883 0.000044310 -0.000118520 14 6 -0.000324331 0.000140962 0.000289133 15 1 -0.000375037 -0.000159888 -0.000336596 16 1 0.000037129 0.000082685 0.000045392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375037 RMS 0.000170219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000580 at pt 23 Maximum DWI gradient std dev = 0.389144468 at pt 174 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26066 NET REACTION COORDINATE UP TO THIS POINT = 14.54642 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606882 -0.656784 -0.415841 2 1 0 3.499772 -1.225994 -0.235333 3 1 0 1.707403 -1.216731 -0.585922 4 6 0 2.611117 0.658635 -0.425798 5 1 0 3.507601 1.225011 -0.254060 6 1 0 1.715730 1.221845 -0.606347 7 6 0 -1.684601 0.739042 -0.215427 8 1 0 -2.306747 1.187923 -0.968930 9 6 0 -1.642771 -0.738682 -0.246872 10 1 0 -2.138288 -1.185735 -1.090603 11 6 0 -1.046045 1.526626 0.631063 12 1 0 -1.148083 2.593699 0.581374 13 1 0 -0.398270 1.147182 1.398355 14 6 0 -1.076648 -1.528807 0.647846 15 1 0 -0.576991 -1.151395 1.520398 16 1 0 -1.099415 -2.596165 0.539117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074167 0.000000 3 H 1.073094 1.826358 0.000000 4 C 1.315464 2.092322 2.087903 0.000000 5 H 2.092516 2.451089 3.051713 1.074225 0.000000 6 H 2.087987 3.051617 2.438676 1.073090 1.826176 7 C 4.517225 5.544320 3.932939 4.301618 5.215038 8 H 5.277557 6.330941 4.694940 4.975995 5.858247 9 C 4.253800 5.165593 3.401052 4.481080 5.512030 10 H 4.822005 5.702704 3.878790 5.138144 6.195770 11 C 4.382598 5.384423 4.072903 3.904510 4.648667 12 H 5.065555 6.071212 4.902628 4.346315 4.924089 13 H 3.946712 4.847229 3.736214 3.552833 4.241740 14 C 3.931952 4.670687 3.061130 4.420094 5.423309 15 H 3.759084 4.439387 3.107943 4.150653 5.047762 16 H 4.290662 4.861035 3.323669 5.029198 6.037807 6 7 8 9 10 6 H 0.000000 7 C 3.456612 0.000000 8 H 4.038928 1.075326 0.000000 9 C 3.905435 1.478651 2.161952 0.000000 10 H 4.569945 2.162530 2.382736 1.075768 0.000000 11 C 3.041624 1.320828 2.064961 2.501693 3.393233 12 H 3.390294 2.088659 2.392103 3.469218 4.249722 13 H 2.914344 2.103691 3.041050 2.795002 3.829501 14 C 4.115393 2.501597 3.392304 1.321103 2.065668 15 H 3.925797 2.795289 3.828997 2.104629 3.042393 16 H 4.879992 3.469206 4.248667 2.088841 2.392605 11 12 13 14 15 11 C 0.000000 12 H 1.073092 0.000000 13 H 1.073466 1.822660 0.000000 14 C 3.055632 4.123661 2.860835 0.000000 15 H 2.860546 3.903030 2.308742 1.073985 0.000000 16 H 4.124161 5.190265 3.904170 1.073123 1.822965 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): 4.0941912 1.5608870 1.2340441 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 198.3782059022 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= 6.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000058 -0.000004 0.000034 Rot= 1.000000 -0.000095 -0.000008 -0.000045 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=4720839. 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) = -231.656650619 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0022 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=4696137. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-02 9.07D-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= 1.93D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 9.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 7.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 4.34D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200222 -0.000065468 0.000006460 2 1 -0.000060198 0.000026108 -0.000050281 3 1 0.000133619 0.000067531 0.000072755 4 6 0.000317500 0.000101097 -0.000153287 5 1 -0.000086272 -0.000062561 -0.000084805 6 1 0.000101674 -0.000019894 0.000035042 7 6 -0.000480047 -0.000022012 0.000108860 8 1 0.000027345 -0.000108121 0.000237594 9 6 0.000270780 -0.000162566 -0.000358297 10 1 0.000412834 0.000221046 0.000357310 11 6 0.000142270 -0.000035020 0.000095782 12 1 -0.000004456 -0.000146300 0.000082507 13 1 -0.000129660 0.000126751 -0.000322080 14 6 -0.000371825 0.000176286 0.000431603 15 1 -0.000543184 -0.000252662 -0.000535998 16 1 0.000069399 0.000155784 0.000076834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543184 RMS 0.000221877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001104 at pt 25 Maximum DWI gradient std dev = 0.383087367 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26286 NET REACTION COORDINATE UP TO THIS POINT = 14.80928 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611815 -0.656177 -0.415130 2 1 0 3.505824 -1.226210 -0.243471 3 1 0 1.709410 -1.215157 -0.571771 4 6 0 2.618063 0.659187 -0.430007 5 1 0 3.517372 1.224732 -0.271455 6 1 0 1.721660 1.223300 -0.602241 7 6 0 -1.695035 0.738420 -0.208411 8 1 0 -2.341815 1.185915 -0.942015 9 6 0 -1.632745 -0.738052 -0.254531 10 1 0 -2.091555 -1.182872 -1.120100 11 6 0 -1.044500 1.525709 0.629192 12 1 0 -1.163311 2.591715 0.595179 13 1 0 -0.368460 1.146303 1.372067 14 6 0 -1.089830 -1.529056 0.653707 15 1 0 -0.633071 -1.152623 1.550049 16 1 0 -1.091376 -2.595490 0.533618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074085 0.000000 3 H 1.073000 1.826200 0.000000 4 C 1.315463 2.092281 2.087801 0.000000 5 H 2.092485 2.451130 3.051553 1.074121 0.000000 6 H 2.088018 3.051567 2.438678 1.073046 1.825926 7 C 4.531731 5.559670 3.941921 4.319513 5.235423 8 H 5.311249 6.364055 4.723839 5.013979 5.897561 9 C 4.248386 5.161716 3.390910 4.477994 5.511489 10 H 4.784985 5.665776 3.840449 5.103912 6.162534 11 C 4.384048 5.388882 4.066778 3.909876 4.659659 12 H 5.081446 6.089393 4.909844 4.368576 4.952624 13 H 3.914722 4.821708 3.697641 3.521942 4.219835 14 C 3.950507 4.692194 3.071820 4.439743 5.446612 15 H 3.825921 4.511384 3.161210 4.215821 5.118190 16 H 4.286570 4.859326 3.312342 5.028065 6.040099 6 7 8 9 10 6 H 0.000000 7 C 3.473329 0.000000 8 H 4.077827 1.075525 0.000000 9 C 3.901260 1.478504 2.162652 0.000000 10 H 4.538552 2.163277 2.388619 1.075910 0.000000 11 C 3.042946 1.320832 2.065715 2.500322 3.390098 12 H 3.410195 2.088825 2.393347 3.468389 4.248686 13 H 2.876182 2.103350 3.041493 2.791958 3.821651 14 C 4.130054 2.500192 3.388932 1.321113 2.066322 15 H 3.977703 2.792130 3.820858 2.104217 3.042662 16 H 4.877141 3.468423 4.247366 2.089099 2.393873 11 12 13 14 15 11 C 0.000000 12 H 1.073145 0.000000 13 H 1.073705 1.823337 0.000000 14 C 3.055199 4.121841 2.862510 0.000000 15 H 2.861942 3.900384 2.320939 1.074133 0.000000 16 H 4.122574 5.188069 3.902131 1.073176 1.823470 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): 4.0950729 1.5542166 1.2302281 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 198.2755716045 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= 6.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000040 -0.000005 0.000037 Rot= 1.000000 -0.000102 0.000001 -0.000049 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=4720839. 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) = -231.656780223 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0022 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=4696137. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 8.96D-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= 1.93D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-10 7.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 4.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177949 0.000001586 0.000044620 2 1 -0.000009496 0.000005482 -0.000027320 3 1 0.000065520 0.000039964 0.000059639 4 6 0.000315412 0.000053123 -0.000197216 5 1 -0.000020619 -0.000033373 -0.000071630 6 1 0.000051117 0.000000757 0.000011986 7 6 -0.000612050 -0.000011267 0.000185376 8 1 0.000057327 -0.000156129 0.000345552 9 6 0.000396101 -0.000148992 -0.000472581 10 1 0.000474470 0.000254734 0.000393483 11 6 0.000271185 -0.000076447 0.000077108 12 1 0.000007374 -0.000184677 0.000108472 13 1 -0.000191640 0.000176216 -0.000453966 14 6 -0.000460525 0.000175452 0.000509438 15 1 -0.000605169 -0.000286745 -0.000603698 16 1 0.000083044 0.000190317 0.000090737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612050 RMS 0.000264961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001491 at pt 19 Maximum DWI gradient std dev = 0.320144783 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26421 NET REACTION COORDINATE UP TO THIS POINT = 15.07349 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.615368 -0.655499 -0.413863 2 1 0 3.509714 -1.226468 -0.247332 3 1 0 1.710610 -1.213379 -0.560222 4 6 0 2.623903 0.659781 -0.434270 5 1 0 3.525487 1.224331 -0.285705 6 1 0 1.727286 1.224946 -0.601869 7 6 0 -1.705442 0.737505 -0.200767 8 1 0 -2.377888 1.182773 -0.912532 9 6 0 -1.621882 -0.737124 -0.261988 10 1 0 -2.042889 -1.178759 -1.148276 11 6 0 -1.041840 1.524634 0.626632 12 1 0 -1.177065 2.589112 0.609562 13 1 0 -0.337063 1.145530 1.342651 14 6 0 -1.102490 -1.529263 0.658906 15 1 0 -0.689956 -1.154181 1.577059 16 1 0 -1.081769 -2.594313 0.528539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074055 0.000000 3 H 1.072958 1.826157 0.000000 4 C 1.315466 2.092258 2.087749 0.000000 5 H 2.092487 2.451150 3.051486 1.074077 0.000000 6 H 2.088088 3.051586 2.438737 1.073044 1.825784 7 C 4.544807 5.572900 3.950262 4.336334 5.254220 8 H 5.344205 6.396155 4.751998 5.051749 5.936706 9 C 4.240757 5.154896 3.379537 4.472999 5.508473 10 H 4.744737 5.625423 3.799443 5.066457 6.125821 11 C 4.383010 5.389714 4.059718 3.912947 4.667227 12 H 5.094845 6.104000 4.915892 4.388538 4.977762 13 H 3.878904 4.790837 3.657642 3.487223 4.192498 14 C 3.966959 4.710136 3.082140 4.457909 5.467425 15 H 3.890709 4.579394 3.214684 4.279902 5.186247 16 H 4.279713 4.853318 3.299964 5.024752 6.039192 6 7 8 9 10 6 H 0.000000 7 C 3.490286 0.000000 8 H 4.117128 1.075666 0.000000 9 C 3.896430 1.478263 2.163506 0.000000 10 H 4.504506 2.164189 2.396796 1.076009 0.000000 11 C 3.044188 1.320805 2.066620 2.498328 3.385370 12 H 3.429835 2.089082 2.395107 3.467176 4.246940 13 H 2.837076 2.102637 3.041743 2.787474 3.810102 14 C 4.145220 2.498164 3.383961 1.321097 2.067150 15 H 4.031256 2.787535 3.809006 2.103453 3.042775 16 H 4.873946 3.467256 4.245348 2.089451 2.395674 11 12 13 14 15 11 C 0.000000 12 H 1.073169 0.000000 13 H 1.073831 1.823993 0.000000 14 C 3.054669 4.119345 2.864943 0.000000 15 H 2.864120 3.896866 2.338408 1.074186 0.000000 16 H 4.120308 5.184934 3.899203 1.073199 1.823976 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): 4.0980428 1.5489484 1.2272659 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 198.2081559636 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= 6.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000037 -0.000005 0.000040 Rot= 1.000000 -0.000099 0.000006 -0.000049 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=4720812. 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) = -231.656939685 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0022 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=4696105. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-02 8.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 9.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-10 6.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 4.23D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000160775 0.000034400 0.000082120 2 1 0.000004402 -0.000000403 -0.000012897 3 1 0.000038759 0.000030427 0.000055843 4 6 0.000324169 0.000039020 -0.000241246 5 1 0.000004805 -0.000022667 -0.000068093 6 1 0.000037801 0.000007466 -0.000002830 7 6 -0.000694020 -0.000010549 0.000258593 8 1 0.000068927 -0.000179367 0.000399492 9 6 0.000501951 -0.000130336 -0.000537613 10 1 0.000495504 0.000266747 0.000402455 11 6 0.000341246 -0.000105728 0.000040623 12 1 0.000014903 -0.000197543 0.000119877 13 1 -0.000218873 0.000195093 -0.000505752 14 6 -0.000554629 0.000167734 0.000534248 15 1 -0.000609895 -0.000294071 -0.000621972 16 1 0.000084175 0.000199777 0.000097153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694020 RMS 0.000290126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001644 at pt 15 Maximum DWI gradient std dev = 0.287968978 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 15.33799 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618264 -0.654710 -0.412087 2 1 0 3.512437 -1.226774 -0.248505 3 1 0 1.711353 -1.211296 -0.549609 4 6 0 2.629476 0.660442 -0.438879 5 1 0 3.533154 1.223781 -0.298851 6 1 0 1.733166 1.226846 -0.603982 7 6 0 -1.715705 0.736324 -0.192722 8 1 0 -2.413671 1.178564 -0.881618 9 6 0 -1.610606 -0.735930 -0.269146 10 1 0 -1.993225 -1.173416 -1.174805 11 6 0 -1.038847 1.523454 0.623775 12 1 0 -1.189598 2.585994 0.624328 13 1 0 -0.306229 1.144959 1.311717 14 6 0 -1.115112 -1.529546 0.663524 15 1 0 -0.747297 -1.156278 1.601241 16 1 0 -1.071846 -2.592794 0.524187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074040 0.000000 3 H 1.072935 1.826145 0.000000 4 C 1.315473 2.092235 2.087730 0.000000 5 H 2.092504 2.451160 3.051465 1.074054 0.000000 6 H 2.088175 3.051626 2.438846 1.073053 1.825669 7 C 4.557015 5.584831 3.957944 4.352810 5.272514 8 H 5.376032 6.426915 4.778858 5.088988 5.975483 9 C 4.232065 5.146545 3.367498 4.467322 5.504509 10 H 4.702831 5.583295 3.757153 5.027324 6.087258 11 C 4.380852 5.388767 4.052072 3.915433 4.673782 12 H 5.106479 6.116222 4.920677 4.407208 5.001227 13 H 3.842260 4.758320 3.617610 3.452203 4.164253 14 C 3.982509 4.726275 3.092229 4.475856 5.487564 15 H 3.953740 4.644551 3.267130 4.343404 5.253312 16 H 4.271966 4.845484 3.287517 5.021039 6.037356 6 7 8 9 10 6 H 0.000000 7 C 3.507772 0.000000 8 H 4.156402 1.075783 0.000000 9 C 3.891712 1.477978 2.164560 0.000000 10 H 4.469126 2.165320 2.407185 1.076108 0.000000 11 C 3.046214 1.320749 2.067680 2.495803 3.379176 12 H 3.449432 2.089412 2.397309 3.465649 4.244510 13 H 2.799239 2.101653 3.041901 2.781775 3.795208 14 C 4.161366 2.495604 3.377511 1.321066 2.068179 15 H 4.085950 2.781737 3.793795 2.102462 3.042871 16 H 4.871398 3.465768 4.242632 2.089877 2.397947 11 12 13 14 15 11 C 0.000000 12 H 1.073182 0.000000 13 H 1.073896 1.824672 0.000000 14 C 3.054211 4.116401 2.868349 0.000000 15 H 2.867299 3.892890 2.360944 1.074212 0.000000 16 H 4.117585 5.181095 3.895789 1.073212 1.824543 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): 4.1025737 1.5442129 1.2246089 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 198.1576629250 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= 6.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000036 -0.000004 0.000044 Rot= 1.000000 -0.000093 0.000011 -0.000047 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=4720812. 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) = -231.657115923 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0022 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=4696105. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-02 8.60D-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 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 9.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 6.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 4.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-15 1.50D-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 0.000145809 0.000057301 0.000117649 2 1 0.000006938 -0.000002076 -0.000001102 3 1 0.000027900 0.000028695 0.000055004 4 6 0.000339935 0.000033992 -0.000284172 5 1 0.000015289 -0.000019835 -0.000067753 6 1 0.000036028 0.000010284 -0.000014984 7 6 -0.000717306 -0.000014192 0.000300547 8 1 0.000081653 -0.000189187 0.000415620 9 6 0.000557345 -0.000118661 -0.000549747 10 1 0.000489726 0.000271021 0.000414498 11 6 0.000358221 -0.000119985 0.000014531 12 1 0.000022651 -0.000198357 0.000120400 13 1 -0.000236854 0.000199009 -0.000505825 14 6 -0.000621923 0.000157628 0.000514770 15 1 -0.000581483 -0.000292355 -0.000631263 16 1 0.000076071 0.000196719 0.000101829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717306 RMS 0.000298680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001620 at pt 13 Maximum DWI gradient std dev = 0.269365637 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 15.60256 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620895 -0.653736 -0.409707 2 1 0 3.514447 -1.227145 -0.247511 3 1 0 1.711787 -1.208724 -0.538818 4 6 0 2.635384 0.661216 -0.444213 5 1 0 3.541219 1.223019 -0.312301 6 1 0 1.739832 1.229128 -0.608324 7 6 0 -1.725718 0.734904 -0.184393 8 1 0 -2.448330 1.173374 -0.850053 9 6 0 -1.599128 -0.734500 -0.275952 10 1 0 -1.942971 -1.166836 -1.199588 11 6 0 -1.036009 1.522234 0.620942 12 1 0 -1.201144 2.582482 0.639324 13 1 0 -0.277235 1.144705 1.280510 14 6 0 -1.128103 -1.530085 0.667591 15 1 0 -0.805057 -1.159235 1.622615 16 1 0 -1.062541 -2.591165 0.520581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074030 0.000000 3 H 1.072921 1.826138 0.000000 4 C 1.315484 2.092212 2.087740 0.000000 5 H 2.092533 2.451167 3.051476 1.074039 0.000000 6 H 2.088276 3.051675 2.439005 1.073066 1.825558 7 C 4.568603 5.595797 3.964814 4.369456 5.291053 8 H 5.406410 6.456024 4.803939 5.125540 6.013846 9 C 4.222914 5.137329 3.355018 4.461774 5.500579 10 H 4.660048 5.540171 3.714247 4.987353 6.047729 11 C 4.378359 5.387016 4.043953 3.918550 4.680971 12 H 5.116791 6.126707 4.924067 4.425411 5.024315 13 H 3.806623 4.726243 3.578378 3.419325 4.138088 14 C 3.997943 4.741567 3.102204 4.494635 5.508388 15 H 4.015347 4.707451 3.317943 4.407092 5.320635 16 H 4.264594 4.837285 3.275723 5.018312 6.036248 6 7 8 9 10 6 H 0.000000 7 C 3.526190 0.000000 8 H 4.195502 1.075884 0.000000 9 C 3.887796 1.477687 2.165807 0.000000 10 H 4.433201 2.166664 2.419534 1.076217 0.000000 11 C 3.049967 1.320663 2.068860 2.492864 3.371647 12 H 3.469515 2.089792 2.399855 3.463884 4.241378 13 H 2.764667 2.100471 3.042001 2.775137 3.777403 14 C 4.179267 2.492628 3.369708 1.321019 2.069375 15 H 4.142201 2.775006 3.775646 2.101311 3.042981 16 H 4.870560 3.464033 4.239198 2.090357 2.400594 11 12 13 14 15 11 C 0.000000 12 H 1.073189 0.000000 13 H 1.073916 1.825358 0.000000 14 C 3.054064 4.113312 2.873003 0.000000 15 H 2.871752 3.888983 2.388257 1.074226 0.000000 16 H 4.114708 5.176865 3.892418 1.073220 1.825158 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): 4.1080619 1.5394643 1.2218971 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 198.1111707098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000036 -0.000003 0.000046 Rot= 1.000000 -0.000082 0.000016 -0.000042 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=4720839. 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) = -231.657292553 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0022 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=4696137. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 8.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 9.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 6.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 3.89D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000131964 0.000080405 0.000150742 2 1 0.000006100 -0.000002244 0.000009214 3 1 0.000023766 0.000030982 0.000055255 4 6 0.000358465 0.000027823 -0.000324241 5 1 0.000019588 -0.000021004 -0.000068654 6 1 0.000037532 0.000011651 -0.000025351 7 6 -0.000674092 -0.000016185 0.000296238 8 1 0.000100802 -0.000187994 0.000398758 9 6 0.000544302 -0.000120096 -0.000509849 10 1 0.000458381 0.000270198 0.000436812 11 6 0.000324545 -0.000117848 0.000013344 12 1 0.000030825 -0.000190222 0.000111041 13 1 -0.000251362 0.000193030 -0.000465188 14 6 -0.000645011 0.000143163 0.000457824 15 1 -0.000525547 -0.000286688 -0.000641155 16 1 0.000059742 0.000185032 0.000105210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674092 RMS 0.000289939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001630 at pt 13 Maximum DWI gradient std dev = 0.267891506 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 15.86712 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623548 -0.652446 -0.406448 2 1 0 3.515983 -1.227594 -0.244309 3 1 0 1.711946 -1.205337 -0.526629 4 6 0 2.642268 0.662176 -0.450840 5 1 0 3.550577 1.221931 -0.327580 6 1 0 1.747957 1.232004 -0.615195 7 6 0 -1.735284 0.733295 -0.175921 8 1 0 -2.480890 1.167387 -0.818823 9 6 0 -1.587703 -0.732890 -0.282317 10 1 0 -1.892707 -1.159030 -1.222451 11 6 0 -1.033774 1.521041 0.618542 12 1 0 -1.211941 2.578730 0.654369 13 1 0 -0.251284 1.144865 1.250550 14 6 0 -1.141872 -1.531147 0.671064 15 1 0 -0.863090 -1.163521 1.641157 16 1 0 -1.054903 -2.589769 0.517569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074022 0.000000 3 H 1.072917 1.826130 0.000000 4 C 1.315504 2.092191 2.087785 0.000000 5 H 2.092580 2.451184 3.051527 1.074032 0.000000 6 H 2.088394 3.051736 2.439216 1.073084 1.825449 7 C 4.579611 5.605851 3.970476 4.386753 5.310565 8 H 5.434808 6.482938 4.826497 5.161143 6.051685 9 C 4.213848 5.127746 3.342241 4.457270 5.497754 10 H 4.617256 5.496853 3.671490 4.947542 6.008254 11 C 4.376146 5.385145 4.035286 3.923584 4.690511 12 H 5.126091 6.135877 4.925752 4.444052 5.048437 13 H 3.773676 4.696325 3.540634 3.391218 4.117109 14 C 4.013918 4.756644 3.112057 4.515423 5.531348 15 H 4.075601 4.768161 3.366282 4.471818 5.389505 16 H 4.258877 4.830008 3.265341 5.018170 6.037697 6 7 8 9 10 6 H 0.000000 7 C 3.546074 0.000000 8 H 4.234240 1.075959 0.000000 9 C 3.885646 1.477429 2.167181 0.000000 10 H 4.397754 2.168155 2.433329 1.076325 0.000000 11 C 3.056743 1.320543 2.070081 2.489696 3.363005 12 H 3.490911 2.090192 2.402585 3.461994 4.237540 13 H 2.735975 2.099158 3.042031 2.767970 3.757384 14 C 4.200069 2.489422 3.360777 1.320953 2.070658 15 H 4.200861 2.767744 3.755252 2.100062 3.043088 16 H 4.872898 3.462167 4.235045 2.090860 2.403456 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.073886 1.825996 0.000000 14 C 3.054553 4.110509 2.879235 0.000000 15 H 2.877802 3.885858 2.419820 1.074220 0.000000 16 H 4.112104 5.172693 3.889802 1.073221 1.825767 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): 4.1136951 1.5342023 1.2187869 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 198.0554949308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000034 -0.000002 0.000043 Rot= 1.000000 -0.000066 0.000022 -0.000035 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=4720826. 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) = -231.657452889 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0022 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=4696124. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-02 8.10D-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 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 9.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 6.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 3.57D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 288 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 0.000117620 0.000111044 0.000180147 2 1 0.000004047 -0.000001116 0.000017469 3 1 0.000024911 0.000037451 0.000056560 4 6 0.000374859 0.000012985 -0.000357457 5 1 0.000018563 -0.000026306 -0.000070544 6 1 0.000039610 0.000011683 -0.000033112 7 6 -0.000565058 -0.000013833 0.000241685 8 1 0.000120351 -0.000173097 0.000347647 9 6 0.000459235 -0.000137564 -0.000422238 10 1 0.000400100 0.000261091 0.000463058 11 6 0.000247368 -0.000100103 0.000041400 12 1 0.000036965 -0.000172157 0.000092607 13 1 -0.000254495 0.000175762 -0.000386544 14 6 -0.000617556 0.000125390 0.000368776 15 1 -0.000443422 -0.000274701 -0.000644099 16 1 0.000036902 0.000163469 0.000104647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644099 RMS 0.000264263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001486 at pt 13 Maximum DWI gradient std dev = 0.284135234 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26443 NET REACTION COORDINATE UP TO THIS POINT = 16.13155 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626517 -0.650584 -0.401740 2 1 0 3.517208 -1.228101 -0.238478 3 1 0 1.711751 -1.200532 -0.511060 4 6 0 2.651006 0.663455 -0.459698 5 1 0 3.562478 1.220317 -0.347074 6 1 0 1.758521 1.235832 -0.625321 7 6 0 -1.743967 0.731600 -0.167656 8 1 0 -2.509564 1.161101 -0.789842 9 6 0 -1.576907 -0.731213 -0.288067 10 1 0 -1.843998 -1.150169 -1.242931 11 6 0 -1.032705 1.519881 0.617289 12 1 0 -1.222155 2.574923 0.669199 13 1 0 -0.230156 1.145340 1.224458 14 6 0 -1.156873 -1.533123 0.673804 15 1 0 -0.920587 -1.169743 1.656632 16 1 0 -1.050520 -2.589152 0.514848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074017 0.000000 3 H 1.072935 1.826127 0.000000 4 C 1.315545 2.092183 2.087890 0.000000 5 H 2.092674 2.451243 3.051654 1.074040 0.000000 6 H 2.088533 3.051819 2.439490 1.073115 1.825356 7 C 4.589810 5.614749 3.974046 4.405192 5.331922 8 H 5.460050 6.506479 4.845052 5.195010 6.088452 9 C 4.205733 5.118532 3.329453 4.455312 5.497748 10 H 4.576319 5.455047 3.630637 4.909964 5.970909 11 C 4.374842 5.383814 4.025649 3.932314 4.704832 12 H 5.134500 6.143976 4.924924 4.464247 5.075479 13 H 3.745723 4.670775 3.505159 3.371897 4.106021 14 C 4.031093 4.772037 3.121461 4.539793 5.558408 15 H 4.133808 4.825855 3.410138 4.538254 5.461237 16 H 4.256615 4.825360 3.257436 5.022995 6.044395 6 7 8 9 10 6 H 0.000000 7 C 3.568070 0.000000 8 H 4.271908 1.075977 0.000000 9 C 3.886912 1.477237 2.168520 0.000000 10 H 4.364927 2.169626 2.447496 1.076395 0.000000 11 C 3.068502 1.320386 2.071196 2.486615 3.353772 12 H 3.514737 2.090563 2.405226 3.460166 4.233112 13 H 2.717481 2.097805 3.041933 2.760965 3.736557 14 C 4.225442 2.486303 3.351250 1.320865 2.071875 15 H 4.262831 2.760631 3.734022 2.098790 3.043113 16 H 4.880696 3.460357 4.230298 2.091337 2.406255 11 12 13 14 15 11 C 0.000000 12 H 1.073173 0.000000 13 H 1.073788 1.826495 0.000000 14 C 3.056051 4.108568 2.887247 0.000000 15 H 2.885634 3.884391 2.454197 1.074164 0.000000 16 H 4.110348 5.169231 3.888827 1.073207 1.826273 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): 4.1182801 1.5277950 1.2148567 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 197.9734553059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000028 0.000001 0.000033 Rot= 1.000000 -0.000039 0.000031 -0.000023 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=4720826. 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) = -231.657583742 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0022 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=4696124. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-02 7.84D-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 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 3.63D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-15 1.51D-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 0.000099208 0.000162635 0.000202449 2 1 0.000001527 0.000001947 0.000022119 3 1 0.000035334 0.000052323 0.000059611 4 6 0.000382438 -0.000024451 -0.000375595 5 1 0.000007293 -0.000039980 -0.000073768 6 1 0.000040669 0.000009729 -0.000036522 7 6 -0.000402688 -0.000010679 0.000149530 8 1 0.000120581 -0.000137501 0.000257924 9 6 0.000318065 -0.000166907 -0.000295966 10 1 0.000315302 0.000235191 0.000469952 11 6 0.000141648 -0.000072881 0.000089812 12 1 0.000036060 -0.000140215 0.000067198 13 1 -0.000223800 0.000139698 -0.000269955 14 6 -0.000544341 0.000110326 0.000252599 15 1 -0.000339105 -0.000246773 -0.000614186 16 1 0.000011808 0.000127536 0.000094796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614186 RMS 0.000224184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001155 at pt 15 Maximum DWI gradient std dev = 0.317239722 at pt 134 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26397 NET REACTION COORDINATE UP TO THIS POINT = 16.39551 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630081 -0.647706 -0.394689 2 1 0 3.518327 -1.228491 -0.229714 3 1 0 1.710998 -1.193374 -0.488868 4 6 0 2.662541 0.665246 -0.472022 5 1 0 3.578355 1.217899 -0.374439 6 1 0 1.772499 1.241047 -0.639256 7 6 0 -1.750792 0.730058 -0.160514 8 1 0 -2.530722 1.155823 -0.767139 9 6 0 -1.568125 -0.729738 -0.292872 10 1 0 -1.801123 -1.141045 -1.259855 11 6 0 -1.033431 1.518502 0.618401 12 1 0 -1.231389 2.571216 0.683270 13 1 0 -0.216812 1.145298 1.207023 14 6 0 -1.173278 -1.536373 0.675542 15 1 0 -0.974482 -1.178203 1.668336 16 1 0 -1.051767 -2.590032 0.512092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074015 0.000000 3 H 1.073004 1.826152 0.000000 4 C 1.315628 2.092205 2.088106 0.000000 5 H 2.092872 2.451403 3.051943 1.074087 0.000000 6 H 2.088695 3.051927 2.439837 1.073167 1.825316 7 C 4.598382 5.621771 3.973839 4.424787 5.355703 8 H 5.479537 6.524168 4.856784 5.224724 6.122000 9 C 4.200242 5.111237 3.317533 4.458319 5.503290 10 H 4.541747 5.418984 3.596131 4.879309 5.940316 11 C 4.374943 5.383658 4.014001 3.946806 4.727014 12 H 5.141440 6.150700 4.919724 4.486659 5.107235 13 H 3.726278 4.652994 3.473023 3.367538 4.112126 14 C 4.049773 4.788051 3.129305 4.569194 5.591645 15 H 4.186928 4.877545 3.444642 4.605146 5.535572 16 H 4.260385 4.825953 3.253527 5.036010 6.060058 6 7 8 9 10 6 H 0.000000 7 C 3.592197 0.000000 8 H 4.305964 1.075900 0.000000 9 C 3.894066 1.477123 2.169530 0.000000 10 H 4.339387 2.170740 2.459814 1.076345 0.000000 11 C 3.087382 1.320211 2.071989 2.484129 3.345203 12 H 3.541436 2.090841 2.407342 3.458691 4.228619 13 H 2.715746 2.096587 3.041646 2.755267 3.717916 14 C 4.256802 2.483792 3.342440 1.320754 2.072737 15 H 4.327084 2.754780 3.714983 2.097586 3.042864 16 H 4.896861 3.458907 4.225538 2.091719 2.408505 11 12 13 14 15 11 C 0.000000 12 H 1.073128 0.000000 13 H 1.073604 1.826725 0.000000 14 C 3.058608 4.108008 2.896319 0.000000 15 H 2.894487 3.885164 2.487073 1.073985 0.000000 16 H 4.109950 5.167210 3.890087 1.073163 1.826509 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): 4.1203483 1.5195657 1.2097213 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 197.8466845014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000019 0.000006 0.000016 Rot= 1.000000 0.000008 0.000039 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720827. 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) = -231.657681071 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0022 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=4696130. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-02 7.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 3.78D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000068640 0.000257891 0.000209503 2 1 -0.000000746 0.000006634 0.000021447 3 1 0.000068999 0.000087280 0.000064712 4 6 0.000375534 -0.000108310 -0.000364614 5 1 -0.000029779 -0.000074135 -0.000078372 6 1 0.000039256 0.000006025 -0.000033973 7 6 -0.000218493 -0.000014950 0.000063915 8 1 0.000073666 -0.000075180 0.000133158 9 6 0.000169265 -0.000182827 -0.000150852 10 1 0.000209854 0.000176619 0.000401381 11 6 0.000034672 -0.000050507 0.000128716 12 1 0.000021959 -0.000089449 0.000039873 13 1 -0.000132771 0.000076400 -0.000125789 14 6 -0.000447741 0.000096642 0.000118025 15 1 -0.000224286 -0.000184825 -0.000494329 16 1 -0.000008027 0.000072692 0.000067200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494329 RMS 0.000174838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000693 at pt 17 Maximum DWI gradient std dev = 0.344940252 at pt 132 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26273 NET REACTION COORDINATE UP TO THIS POINT = 16.65825 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.634132 -0.643461 -0.384976 2 1 0 3.519608 -1.228265 -0.219313 3 1 0 1.709587 -1.183390 -0.457980 4 6 0 2.676318 0.667577 -0.487804 5 1 0 3.597650 1.214589 -0.411536 6 1 0 1.788941 1.247498 -0.655389 7 6 0 -1.754570 0.728995 -0.155804 8 1 0 -2.540624 1.153482 -0.755195 9 6 0 -1.563082 -0.728841 -0.296456 10 1 0 -1.770167 -1.133348 -1.271948 11 6 0 -1.035729 1.516292 0.622688 12 1 0 -1.238092 2.567574 0.695724 13 1 0 -0.213102 1.142956 1.202497 14 6 0 -1.190128 -1.540620 0.676159 15 1 0 -1.019333 -1.187738 1.675722 16 1 0 -1.059937 -2.592654 0.509331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074014 0.000000 3 H 1.073143 1.826240 0.000000 4 C 1.315741 2.092233 2.088429 0.000000 5 H 2.093185 2.451647 3.052416 1.074194 0.000000 6 H 2.088827 3.052011 2.440181 1.073234 1.825371 7 C 4.604005 5.625997 3.968489 4.443733 5.380284 8 H 5.490370 6.533475 4.859382 5.246340 6.148190 9 C 4.199016 5.107750 3.308031 4.467562 5.515734 10 H 4.519354 5.394328 3.574036 4.861012 5.921704 11 C 4.375820 5.384483 3.999111 3.966460 4.756979 12 H 5.145170 6.154786 4.908113 4.509250 5.142081 13 H 3.717270 4.645143 3.444677 3.381101 4.139089 14 C 4.068890 4.804274 3.134044 4.602211 5.630016 15 H 4.229719 4.918820 3.464060 4.666999 5.607527 16 H 4.271450 4.833706 3.254532 5.057962 6.085738 6 7 8 9 10 6 H 0.000000 7 C 3.615922 0.000000 8 H 4.331735 1.075797 0.000000 9 C 3.907788 1.477070 2.170062 0.000000 10 H 4.326179 2.171254 2.467839 1.076148 0.000000 11 C 3.111991 1.320082 2.072414 2.482649 3.339107 12 H 3.568057 2.090986 2.408612 3.457802 4.225123 13 H 2.733284 2.095822 3.041386 2.751896 3.705252 14 C 4.292024 2.482319 3.336285 1.320629 2.073026 15 H 4.387580 2.751168 3.702026 2.096601 3.042280 16 H 4.921325 3.458073 4.221966 2.091948 2.409762 11 12 13 14 15 11 C 0.000000 12 H 1.073070 0.000000 13 H 1.073441 1.826735 0.000000 14 C 3.061276 4.108520 2.903996 0.000000 15 H 2.901884 3.887238 2.511192 1.073696 0.000000 16 H 4.110581 5.166666 3.892607 1.073106 1.826446 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): 4.1195943 1.5098098 1.2037436 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 197.6799381535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000014 0.000014 0.000005 Rot= 1.000000 0.000069 0.000037 0.000027 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=4720870. 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) = -231.657753209 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0022 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=4696185. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-02 7.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.04D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 6.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 3.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000020621 0.000375578 0.000194406 2 1 -0.000002630 0.000007323 0.000017163 3 1 0.000137658 0.000146490 0.000068033 4 6 0.000357754 -0.000218449 -0.000319628 5 1 -0.000105964 -0.000134334 -0.000080978 6 1 0.000036032 0.000005704 -0.000027791 7 6 -0.000070499 -0.000016167 0.000032701 8 1 0.000012555 -0.000014635 0.000029887 9 6 0.000072335 -0.000151156 -0.000038933 10 1 0.000110409 0.000093417 0.000240275 11 6 -0.000029942 -0.000053568 0.000130265 12 1 0.000003445 -0.000036541 0.000020611 13 1 -0.000034059 0.000013004 -0.000016244 14 6 -0.000362821 0.000063182 0.000006752 15 1 -0.000127308 -0.000098883 -0.000284636 16 1 -0.000017585 0.000019035 0.000028116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375578 RMS 0.000138784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 21 Maximum DWI gradient std dev = 0.305268508 at pt 177 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26243 NET REACTION COORDINATE UP TO THIS POINT = 16.92068 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638147 -0.637943 -0.373513 2 1 0 3.521050 -1.226935 -0.208956 3 1 0 1.707891 -1.171164 -0.420872 4 6 0 2.690157 0.670219 -0.505277 5 1 0 3.617284 1.210613 -0.455050 6 1 0 1.805199 1.254381 -0.671335 7 6 0 -1.755448 0.728409 -0.153437 8 1 0 -2.541076 1.154345 -0.752350 9 6 0 -1.561404 -0.728583 -0.299180 10 1 0 -1.750649 -1.127794 -1.280290 11 6 0 -1.038069 1.512922 0.629113 12 1 0 -1.241135 2.563727 0.706542 13 1 0 -0.215649 1.137488 1.207828 14 6 0 -1.206483 -1.545150 0.676061 15 1 0 -1.054823 -1.196790 1.680080 16 1 0 -1.073069 -2.596369 0.506809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074015 0.000000 3 H 1.073287 1.826353 0.000000 4 C 1.315809 2.092219 2.088699 0.000000 5 H 2.093446 2.451828 3.052837 1.074297 0.000000 6 H 2.088873 3.052027 2.440383 1.073299 1.825473 7 C 4.606412 5.627423 3.959118 4.459885 5.402754 8 H 5.493647 6.535682 4.855057 5.259393 6.165789 9 C 4.201187 5.107625 3.301360 4.480501 5.532051 10 H 4.508185 5.380372 3.563983 4.853272 5.913026 11 C 4.375619 5.384676 3.980839 3.987061 4.789479 12 H 5.144516 6.155133 4.890524 4.528679 5.175370 13 H 3.714425 4.643349 3.417974 3.405404 4.178742 14 C 4.087274 4.820175 3.136352 4.635431 5.669424 15 H 4.262345 4.950554 3.470914 4.720845 5.673002 16 H 4.287601 4.847020 3.259684 5.084956 6.117000 6 7 8 9 10 6 H 0.000000 7 C 3.636354 0.000000 8 H 4.348180 1.075792 0.000000 9 C 3.924877 1.477065 2.170377 0.000000 10 H 4.323151 2.171476 2.472175 1.075992 0.000000 11 C 3.137225 1.320029 2.072691 2.481925 3.335711 12 H 3.590694 2.091047 2.409268 3.457363 4.223084 13 H 2.762018 2.095560 3.041413 2.750337 3.698440 14 C 4.327017 2.481632 3.332981 1.320547 2.073068 15 H 4.440396 2.749373 3.695063 2.096022 3.041829 16 H 4.949821 3.457703 4.219997 2.092059 2.410300 11 12 13 14 15 11 C 0.000000 12 H 1.073044 0.000000 13 H 1.073423 1.826764 0.000000 14 C 3.063065 4.109136 2.908793 0.000000 15 H 2.906432 3.888955 2.525092 1.073503 0.000000 16 H 4.111259 5.166694 3.894648 1.073083 1.826395 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): 4.1176977 1.4999186 1.1979420 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 197.5054615540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000010 0.000020 0.000007 Rot= 1.000000 0.000111 0.000024 0.000049 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=4720870. 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) = -231.657811697 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0022 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=4696185. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-02 7.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-10 6.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 4.05D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000024837 0.000439009 0.000167062 2 1 -0.000006198 0.000003415 0.000014155 3 1 0.000204409 0.000195082 0.000062931 4 6 0.000327898 -0.000279191 -0.000263008 5 1 -0.000182770 -0.000185830 -0.000075071 6 1 0.000033829 0.000009262 -0.000022963 7 6 0.000005991 -0.000001610 0.000027511 8 1 0.000004408 0.000004389 0.000001338 9 6 0.000028050 -0.000108004 0.000005482 10 1 0.000053372 0.000039256 0.000116824 11 6 -0.000034664 -0.000073977 0.000114250 12 1 -0.000000651 -0.000013108 0.000013483 13 1 -0.000010273 -0.000008945 0.000011423 14 6 -0.000304292 0.000027596 -0.000040826 15 1 -0.000073489 -0.000044937 -0.000137932 16 1 -0.000020784 -0.000002405 0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439009 RMS 0.000129820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000282 at pt 29 Maximum DWI gradient std dev = 0.295671028 at pt 541 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26383 NET REACTION COORDINATE UP TO THIS POINT = 17.18451 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641763 -0.631347 -0.361041 2 1 0 3.522313 -1.224302 -0.198115 3 1 0 1.706320 -1.157349 -0.381080 4 6 0 2.702742 0.673022 -0.523299 5 1 0 3.635153 1.206234 -0.500968 6 1 0 1.819986 1.261178 -0.687314 7 6 0 -1.754287 0.728064 -0.152314 8 1 0 -2.536196 1.157210 -0.753852 9 6 0 -1.561476 -0.728753 -0.301548 10 1 0 -1.737480 -1.123604 -1.286811 11 6 0 -1.039268 1.508597 0.636310 12 1 0 -1.240716 2.559512 0.716386 13 1 0 -0.220157 1.129623 1.217473 14 6 0 -1.222577 -1.549792 0.675599 15 1 0 -1.085145 -1.205328 1.682933 16 1 0 -1.089040 -2.600686 0.504453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074016 0.000000 3 H 1.073375 1.826415 0.000000 4 C 1.315836 2.092196 2.088862 0.000000 5 H 2.093587 2.451930 3.053080 1.074339 0.000000 6 H 2.088881 3.052024 2.440487 1.073353 1.825534 7 C 4.606172 5.626397 3.947520 4.472780 5.421832 8 H 5.492221 6.533451 4.847173 5.266314 6.176722 9 C 4.204788 5.108931 3.296742 4.494185 5.548774 10 H 4.503015 5.372227 3.561074 4.850400 5.908543 11 C 4.373106 5.382659 3.959874 4.005685 4.820273 12 H 5.139656 6.151423 4.868728 4.543844 5.204556 13 H 3.712588 4.642299 3.390712 3.432508 4.221649 14 C 4.105032 4.835628 3.138315 4.667589 5.707673 15 H 4.289187 4.976682 3.471992 4.769040 5.732910 16 H 4.306538 4.863395 3.268246 5.113810 6.149920 6 7 8 9 10 6 H 0.000000 7 C 3.653199 0.000000 8 H 4.357930 1.075824 0.000000 9 C 3.942451 1.477079 2.170602 0.000000 10 H 4.324598 2.171644 2.474693 1.075931 0.000000 11 C 3.160463 1.320005 2.072877 2.481535 3.333823 12 H 3.608869 2.091075 2.409630 3.457132 4.221956 13 H 2.794226 2.095500 3.041532 2.749567 3.694690 14 C 4.360765 2.481287 3.331184 1.320521 2.073117 15 H 4.487929 2.748433 3.691213 2.095753 3.041644 16 H 4.979632 3.457523 4.218930 2.092120 2.410575 11 12 13 14 15 11 C 0.000000 12 H 1.073040 0.000000 13 H 1.073458 1.826803 0.000000 14 C 3.064130 4.109546 2.911656 0.000000 15 H 2.909109 3.890043 2.533151 1.073435 0.000000 16 H 4.111699 5.166774 3.895967 1.073079 1.826431 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): 4.1159099 1.4907785 1.1928450 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 197.3454817926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= 0.000001 0.000025 0.000012 Rot= 1.000000 0.000127 0.000017 0.000060 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=4720855. 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) = -231.657861859 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0022 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=4696164. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-02 7.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.07D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 6.20D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 4.08D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 288 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 -0.000050970 0.000465190 0.000136172 2 1 -0.000007798 0.000002142 0.000013807 3 1 0.000232860 0.000212576 0.000049617 4 6 0.000281940 -0.000308790 -0.000209531 5 1 -0.000220646 -0.000206261 -0.000060403 6 1 0.000029029 0.000009987 -0.000020965 7 6 0.000038327 0.000010010 0.000023507 8 1 0.000016809 0.000003003 0.000004216 9 6 0.000012428 -0.000087258 0.000020472 10 1 0.000030867 0.000018144 0.000066293 11 6 -0.000013280 -0.000085172 0.000096593 12 1 0.000002841 -0.000008893 0.000011114 13 1 -0.000016904 -0.000009315 0.000006766 14 6 -0.000263851 0.000013877 -0.000055945 15 1 -0.000050538 -0.000024163 -0.000079488 16 1 -0.000021115 -0.000005077 -0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465190 RMS 0.000126757 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= -0.0000004771 Current lowest Hessian eigenvalue = 0.0000013987 Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000300 at pt 33 Maximum DWI gradient std dev = 0.354304506 at pt 265 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 17.44888 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644771 -0.623812 -0.347924 2 1 0 3.523121 -1.220169 -0.185547 3 1 0 1.705013 -1.142481 -0.341116 4 6 0 2.713513 0.675903 -0.541492 5 1 0 3.650333 1.201745 -0.546684 6 1 0 1.832822 1.267483 -0.704557 7 6 0 -1.751530 0.727803 -0.151745 8 1 0 -2.528215 1.161176 -0.757052 9 6 0 -1.562123 -0.729187 -0.303789 10 1 0 -1.726916 -1.120074 -1.292545 11 6 0 -1.038870 1.503588 0.643639 12 1 0 -1.237290 2.554930 0.725658 13 1 0 -0.224491 1.120155 1.228566 14 6 0 -1.238786 -1.554599 0.674948 15 1 0 -1.113449 -1.213724 1.685060 16 1 0 -1.106799 -2.605422 0.502173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074014 0.000000 3 H 1.073410 1.826405 0.000000 4 C 1.315846 2.092188 2.088957 0.000000 5 H 2.093637 2.451993 3.053182 1.074322 0.000000 6 H 2.088885 3.052031 2.440563 1.073393 1.825538 7 C 4.603565 5.622960 3.934655 4.482321 5.436977 8 H 5.487564 6.528100 4.837361 5.268555 6.182262 9 C 4.208446 5.110260 3.293385 4.506866 5.563919 10 H 4.500025 5.366409 3.561440 4.848403 5.904401 11 C 4.367865 5.377561 3.937044 4.021191 4.847329 12 H 5.131021 6.143548 4.844172 4.554696 5.228654 13 H 3.709368 4.639119 3.362500 3.458660 4.262913 14 C 4.122457 4.850573 3.141366 4.698461 5.743979 15 H 4.313379 4.999699 3.471915 4.813924 5.788677 16 H 4.327092 4.881398 3.279881 5.143064 6.182631 6 7 8 9 10 6 H 0.000000 7 C 3.666665 0.000000 8 H 4.362649 1.075849 0.000000 9 C 3.958909 1.477096 2.170773 0.000000 10 H 4.326417 2.171791 2.476476 1.075912 0.000000 11 C 3.181194 1.319985 2.073000 2.481270 3.332539 12 H 3.623345 2.091094 2.409869 3.456979 4.221200 13 H 2.826872 2.095482 3.041629 2.749080 3.692141 14 C 4.393400 2.481065 3.329968 1.320522 2.073188 15 H 4.532899 2.747821 3.688580 2.095615 3.041585 16 H 5.009687 3.457408 4.218214 2.092164 2.410770 11 12 13 14 15 11 C 0.000000 12 H 1.073041 0.000000 13 H 1.073487 1.826816 0.000000 14 C 3.064875 4.109843 2.913692 0.000000 15 H 2.910997 3.890828 2.538823 1.073420 0.000000 16 H 4.112006 5.166837 3.896927 1.073079 1.826496 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): 4.1145577 1.4827742 1.1886482 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 197.2088163128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_100_steps.chk" B after Tr= -0.000018 0.000029 0.000015 Rot= 1.000000 0.000133 0.000019 0.000064 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=4720855. 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) = -231.657904948 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0022 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=4696164. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-02 7.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.08D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 6.00D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 4.11D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 288 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 -0.000059431 0.000484113 0.000103854 2 1 -0.000004644 0.000005011 0.000014433 3 1 0.000224044 0.000205232 0.000033202 4 6 0.000224740 -0.000336912 -0.000160218 5 1 -0.000219247 -0.000200871 -0.000042113 6 1 0.000019559 0.000006445 -0.000020237 7 6 0.000054075 0.000014551 0.000020342 8 1 0.000025773 -0.000000604 0.000009300 9 6 0.000010458 -0.000082127 0.000031143 10 1 0.000022319 0.000010192 0.000049291 11 6 0.000009620 -0.000085898 0.000079686 12 1 0.000006543 -0.000009456 0.000009458 13 1 -0.000022563 -0.000006434 -0.000000052 14 6 -0.000231398 0.000016240 -0.000063940 15 1 -0.000039706 -0.000016038 -0.000059465 16 1 -0.000020143 -0.000003444 -0.000004685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484113 RMS 0.000122179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000281 at pt 33 Maximum DWI gradient std dev = 0.404824151 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26440 NET REACTION COORDINATE UP TO THIS POINT = 17.71329 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001500 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.603209 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00080 0.26459 3 -0.00281 0.52912 4 -0.00554 0.79364 5 -0.00861 1.05817 6 -0.01179 1.32272 7 -0.01493 1.58730 8 -0.01796 1.85190 9 -0.02084 2.11652 10 -0.02354 2.38115 11 -0.02605 2.64579 12 -0.02838 2.91043 13 -0.03052 3.17507 14 -0.03248 3.43971 15 -0.03428 3.70435 16 -0.03592 3.96899 17 -0.03741 4.23363 18 -0.03877 4.49826 19 -0.04001 4.76290 20 -0.04113 5.02754 21 -0.04216 5.29218 22 -0.04309 5.55682 23 -0.04394 5.82146 24 -0.04472 6.08610 25 -0.04544 6.35074 26 -0.04609 6.61539 27 -0.04669 6.88003 28 -0.04724 7.14468 29 -0.04774 7.40932 30 -0.04820 7.67397 31 -0.04862 7.93861 32 -0.04901 8.20325 33 -0.04937 8.46788 34 -0.04969 8.73251 35 -0.04999 8.99713 36 -0.05027 9.26175 37 -0.05053 9.52636 38 -0.05077 9.79097 39 -0.05100 10.05558 40 -0.05121 10.32018 41 -0.05141 10.58479 42 -0.05160 10.84940 43 -0.05179 11.11401 44 -0.05196 11.37862 45 -0.05213 11.64322 46 -0.05229 11.90780 47 -0.05244 12.17238 48 -0.05259 12.43693 49 -0.05272 12.70143 50 -0.05284 12.96589 51 -0.05295 13.23030 52 -0.05305 13.49465 53 -0.05313 13.75894 54 -0.05321 14.02300 55 -0.05328 14.28576 56 -0.05335 14.54642 57 -0.05344 14.80928 58 -0.05357 15.07349 59 -0.05373 15.33799 60 -0.05391 15.60256 61 -0.05409 15.86712 62 -0.05425 16.13155 63 -0.05438 16.39551 64 -0.05447 16.65825 65 -0.05454 16.92068 66 -0.05460 17.18451 67 -0.05465 17.44888 68 -0.05470 17.71329 -------------------------------------------------------------------------- Total number of points: 67 Total number of gradient calculations: 76 Total number of Hessian calculations: 68 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644771 -0.623812 -0.347924 2 1 0 3.523121 -1.220169 -0.185547 3 1 0 1.705013 -1.142481 -0.341116 4 6 0 2.713513 0.675903 -0.541492 5 1 0 3.650333 1.201745 -0.546684 6 1 0 1.832822 1.267483 -0.704557 7 6 0 -1.751530 0.727803 -0.151745 8 1 0 -2.528215 1.161176 -0.757052 9 6 0 -1.562123 -0.729187 -0.303789 10 1 0 -1.726916 -1.120074 -1.292545 11 6 0 -1.038870 1.503588 0.643639 12 1 0 -1.237290 2.554930 0.725658 13 1 0 -0.224491 1.120155 1.228566 14 6 0 -1.238786 -1.554599 0.674948 15 1 0 -1.113449 -1.213724 1.685060 16 1 0 -1.106799 -2.605422 0.502173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074014 0.000000 3 H 1.073410 1.826405 0.000000 4 C 1.315846 2.092188 2.088957 0.000000 5 H 2.093637 2.451993 3.053182 1.074322 0.000000 6 H 2.088885 3.052031 2.440563 1.073393 1.825538 7 C 4.603565 5.622960 3.934655 4.482321 5.436977 8 H 5.487564 6.528100 4.837361 5.268555 6.182262 9 C 4.208446 5.110260 3.293385 4.506866 5.563919 10 H 4.500025 5.366409 3.561440 4.848403 5.904401 11 C 4.367865 5.377561 3.937044 4.021191 4.847329 12 H 5.131021 6.143548 4.844172 4.554696 5.228654 13 H 3.709368 4.639119 3.362500 3.458660 4.262913 14 C 4.122457 4.850573 3.141366 4.698461 5.743979 15 H 4.313379 4.999699 3.471915 4.813924 5.788677 16 H 4.327092 4.881398 3.279881 5.143064 6.182631 6 7 8 9 10 6 H 0.000000 7 C 3.666665 0.000000 8 H 4.362649 1.075849 0.000000 9 C 3.958909 1.477096 2.170773 0.000000 10 H 4.326417 2.171791 2.476476 1.075912 0.000000 11 C 3.181194 1.319985 2.073000 2.481270 3.332539 12 H 3.623345 2.091094 2.409869 3.456979 4.221200 13 H 2.826872 2.095482 3.041629 2.749080 3.692141 14 C 4.393400 2.481065 3.329968 1.320522 2.073188 15 H 4.532899 2.747821 3.688580 2.095615 3.041585 16 H 5.009687 3.457408 4.218214 2.092164 2.410770 11 12 13 14 15 11 C 0.000000 12 H 1.073041 0.000000 13 H 1.073487 1.826816 0.000000 14 C 3.064875 4.109843 2.913692 0.000000 15 H 2.910997 3.890828 2.538823 1.073420 0.000000 16 H 4.112006 5.166837 3.896927 1.073079 1.826496 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): 4.1145577 1.4827742 1.1886482 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.18110 -11.18003 -11.16828 -11.16689 -11.15910 Alpha occ. eigenvalues -- -11.15875 -1.09481 -1.03125 -1.00198 -0.83973 Alpha occ. eigenvalues -- -0.78170 -0.73111 -0.67619 -0.64017 -0.61306 Alpha occ. eigenvalues -- -0.59877 -0.58312 -0.52721 -0.49260 -0.48869 Alpha occ. eigenvalues -- -0.42861 -0.37302 -0.33570 Alpha virt. eigenvalues -- 0.13313 0.19222 0.24415 0.28447 0.29586 Alpha virt. eigenvalues -- 0.31349 0.32641 0.32974 0.35317 0.35824 Alpha virt. eigenvalues -- 0.37364 0.40458 0.44866 0.53083 0.55055 Alpha virt. eigenvalues -- 0.56532 0.63041 0.85460 0.87710 0.90462 Alpha virt. eigenvalues -- 0.92420 0.96127 0.98963 1.00239 1.04083 Alpha virt. eigenvalues -- 1.08497 1.09530 1.10130 1.11703 1.11927 Alpha virt. eigenvalues -- 1.12821 1.13707 1.15727 1.30340 1.32868 Alpha virt. eigenvalues -- 1.34572 1.36594 1.38621 1.39721 1.40643 Alpha virt. eigenvalues -- 1.44311 1.45262 1.61026 1.63612 1.66396 Alpha virt. eigenvalues -- 1.69432 1.72635 1.80643 1.98671 2.03453 Alpha virt. eigenvalues -- 2.09480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224076 0.393523 0.386723 0.530521 -0.050070 -0.048233 2 H 0.393523 0.471167 -0.021284 -0.050381 -0.002291 0.002226 3 H 0.386723 -0.021284 0.451194 -0.047587 0.002172 -0.002350 4 C 0.530521 -0.050381 -0.047587 5.217838 0.393974 0.390216 5 H -0.050070 -0.002291 0.002172 0.393974 0.470529 -0.021860 6 H -0.048233 0.002226 -0.002350 0.390216 -0.021860 0.455448 7 C 0.000041 0.000000 -0.000133 -0.000196 0.000001 0.000774 8 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 9 C -0.000760 0.000003 0.002647 0.000055 0.000000 -0.000013 10 H -0.000009 0.000000 0.000055 0.000003 0.000000 -0.000010 11 C 0.000005 0.000000 -0.000129 -0.000978 0.000006 0.002521 12 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000014 13 H 0.000352 0.000000 0.000133 0.000741 0.000003 -0.000021 14 C -0.001017 0.000007 0.004093 0.000028 0.000000 -0.000040 15 H -0.000011 0.000000 0.000039 -0.000001 0.000000 -0.000003 16 H -0.000011 0.000000 0.000088 0.000000 0.000000 -0.000001 7 8 9 10 11 12 1 C 0.000041 0.000000 -0.000760 -0.000009 0.000005 0.000000 2 H 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 3 H -0.000133 0.000002 0.002647 0.000055 -0.000129 0.000001 4 C -0.000196 0.000000 0.000055 0.000003 -0.000978 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 0.000006 0.000000 6 H 0.000774 0.000000 -0.000013 -0.000010 0.002521 0.000014 7 C 5.224792 0.397769 0.321426 -0.037636 0.539976 -0.051199 8 H 0.397769 0.444694 -0.037975 0.000032 -0.038687 -0.001968 9 C 0.321426 -0.037975 5.224790 0.397488 -0.090079 0.002727 10 H -0.037636 0.000032 0.397488 0.443914 0.001661 -0.000039 11 C 0.539976 -0.038687 -0.090079 0.001661 5.206590 0.393842 12 H -0.051199 -0.001968 0.002727 -0.000039 0.393842 0.460937 13 H -0.053084 0.002136 -0.001364 0.000090 0.396190 -0.019955 14 C -0.090270 0.001655 0.539344 -0.038877 0.000786 -0.000022 15 H -0.001251 0.000091 -0.053397 0.002161 0.001867 -0.000023 16 H 0.002723 -0.000039 -0.051113 -0.001941 -0.000019 0.000001 13 14 15 16 1 C 0.000352 -0.001017 -0.000011 -0.000011 2 H 0.000000 0.000007 0.000000 0.000000 3 H 0.000133 0.004093 0.000039 0.000088 4 C 0.000741 0.000028 -0.000001 0.000000 5 H 0.000003 0.000000 0.000000 0.000000 6 H -0.000021 -0.000040 -0.000003 -0.000001 7 C -0.053084 -0.090270 -0.001251 0.002723 8 H 0.002136 0.001655 0.000091 -0.000039 9 C -0.001364 0.539344 -0.053397 -0.051113 10 H 0.000090 -0.038877 0.002161 -0.001941 11 C 0.396190 0.000786 0.001867 -0.000019 12 H -0.019955 -0.000022 -0.000023 0.000001 13 H 0.448115 0.001776 0.001232 -0.000021 14 C 0.001776 5.200543 0.398009 0.393713 15 H 0.001232 0.398009 0.452297 -0.020250 16 H -0.000021 0.393713 -0.020250 0.460950 Mulliken charges: 1 1 C -0.435129 2 H 0.207030 3 H 0.224336 4 C -0.434232 5 H 0.207538 6 H 0.221332 7 C -0.253735 8 H 0.232291 9 C -0.253779 10 H 0.233107 11 C -0.413552 12 H 0.215685 13 H 0.223677 14 C -0.409730 15 H 0.219240 16 H 0.215920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003763 4 C -0.005363 7 C -0.021444 9 C -0.020672 11 C 0.025810 14 C 0.025431 APT charges: 1 1 C -0.804755 2 H 0.723469 3 H 0.052874 4 C -0.825849 5 H 0.759085 6 H 0.088348 7 C -0.637482 8 H 0.621028 9 C -0.516429 10 H 0.495536 11 C -0.837361 12 H 0.620624 13 H 0.206126 14 C -0.866960 15 H 0.369779 16 H 0.551967 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028412 4 C 0.021585 7 C -0.016454 9 C -0.020892 11 C -0.010611 14 C 0.054785 Electronic spatial extent (au): = 1017.7082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2774 Y= -0.0102 Z= -0.0035 Tot= 0.2776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7763 YY= -35.4100 ZZ= -39.9424 XY= -0.6431 XZ= 2.6236 YZ= -0.0757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4001 YY= 2.9662 ZZ= -1.5662 XY= -0.6431 XZ= 2.6236 YZ= -0.0757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1625 YYY= -0.1367 ZZZ= 2.5592 XYY= -0.5423 XXY= 4.2742 XXZ= -6.0063 XZZ= -7.2224 YZZ= -1.3965 YYZ= 0.9196 XYZ= -1.0253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.2395 YYYY= -321.0973 ZZZZ= -119.4275 XXXY= -18.9702 XXXZ= 79.5137 YYYX= -11.8643 YYYZ= 5.5929 ZZZX= 70.2070 ZZZY= 1.9094 XXYY= -205.7047 XXZZ= -194.1112 YYZZ= -78.0667 XXYZ= -4.8053 YYXZ= 19.9583 ZZXY= 1.5009 N-N= 1.972088163128D+02 E-N=-9.323841353224D+02 KE= 2.311544105405D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.024 0.538 66.440 11.472 -2.885 37.940 This type of calculation cannot be archived. ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 21:14:38 2015.