Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,recalc=1,calcfc) rhf/3-21g geom=connectiv ity ---------------------------------------------------------------------- 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=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.29366 0.69722 0.29107 H 1.82896 1.20613 1.07141 C 1.29383 -0.69719 0.29055 H 1.82933 -1.2066 1.07043 C 0.42787 1.41231 -0.49383 H 0.35656 2.47823 -0.38058 C 0.42792 -1.41188 -0.49458 H 0.35693 -2.47793 -0.38235 C -1.52931 -0.68819 0.23117 C -1.53004 0.68771 0.22966 H -2.0376 -1.22228 -0.54945 H -1.42489 1.22399 1.1505 H -1.42249 -1.22209 1.1532 H -2.03798 1.21939 -0.55283 H 0.12417 1.04358 -1.45218 H 0.1235 -1.04228 -1.45237 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 1.293656 0.697218 0.291068 2 1 0 1.828963 1.206125 1.071409 3 6 0 1.293828 -0.697191 0.290550 4 1 0 1.829329 -1.206600 1.070428 5 6 0 0.427865 1.412305 -0.493832 6 1 0 0.356556 2.478226 -0.380583 7 6 0 0.427917 -1.411881 -0.494579 8 1 0 0.356931 -2.477927 -0.382345 9 6 0 -1.529311 -0.688186 0.231169 10 6 0 -1.530036 0.687713 0.229663 11 1 0 -2.037595 -1.222281 -0.549452 12 1 0 -1.424888 1.223987 1.150499 13 1 0 -1.422491 -1.222091 1.153204 14 1 0 -2.037985 1.219388 -0.552829 15 1 0 0.124167 1.043578 -1.452183 16 1 0 0.123500 -1.042279 -1.452374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 C 1.394409 2.125729 0.000000 4 H 2.125764 2.412725 1.074462 0.000000 5 C 1.370041 2.110821 2.411456 3.357034 0.000000 6 H 2.121618 2.427860 3.378191 4.225214 1.074289 7 C 2.411440 3.356963 1.370041 2.110768 2.824186 8 H 3.378237 4.225224 2.121694 2.427916 3.892476 9 C 3.145167 3.946191 2.823778 3.500510 2.961119 10 C 2.824376 3.501451 3.145771 3.947232 2.209492 11 H 3.935503 4.845061 3.475587 4.192536 3.608688 12 H 2.899412 3.254861 3.438292 4.062523 2.484347 13 H 3.435765 4.058926 2.897944 3.252910 3.616156 14 H 3.476299 4.194236 3.935167 4.845255 2.474088 15 H 2.127579 3.049798 2.726812 3.786086 1.070808 16 H 2.726666 3.785948 2.127566 3.049817 2.652626 6 7 8 9 10 6 H 0.000000 7 C 3.892431 0.000000 8 H 4.956153 1.074286 0.000000 9 C 3.735893 2.209341 2.671606 0.000000 10 C 2.671622 2.960811 3.735837 1.375900 0.000000 11 H 4.410695 2.473400 2.708935 1.073769 2.124315 12 H 2.662869 3.617591 4.385049 2.124259 1.070787 13 H 4.382905 2.484999 2.664841 1.070800 2.124110 14 H 2.710751 3.606611 4.408495 2.124204 1.073771 15 H 1.805698 2.653026 3.687781 2.926887 2.385714 16 H 3.687412 1.070816 1.805696 2.385683 2.925116 11 12 13 14 15 11 H 0.000000 12 H 3.041294 0.000000 13 H 1.810356 2.446081 0.000000 14 H 2.441671 1.810314 3.041414 0.000000 15 H 3.259180 3.034151 3.783312 2.348329 0.000000 16 H 2.349042 3.782647 3.035038 3.255201 2.085857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4463642 3.6240153 2.3549875 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5630288119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.603208386 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 6.52D-02 9.47D-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= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16237 -11.16213 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09755 -1.01489 -0.97889 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71236 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56720 -0.56493 -0.51451 -0.50042 -0.48109 Alpha occ. eigenvalues -- -0.47759 -0.30291 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17295 0.26628 0.28093 0.31644 Alpha virt. eigenvalues -- 0.32855 0.33398 0.33555 0.35656 0.39607 Alpha virt. eigenvalues -- 0.39622 0.43802 0.44675 0.49569 0.53395 Alpha virt. eigenvalues -- 0.60228 0.66365 0.83955 0.88181 0.92838 Alpha virt. eigenvalues -- 0.97471 1.00368 1.00715 1.02726 1.06614 Alpha virt. eigenvalues -- 1.08577 1.08637 1.10665 1.12712 1.18703 Alpha virt. eigenvalues -- 1.20798 1.30187 1.31988 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38081 1.39958 1.42612 1.44089 Alpha virt. eigenvalues -- 1.47230 1.52626 1.57275 1.63115 1.67566 Alpha virt. eigenvalues -- 1.78629 1.88044 1.92907 2.21313 2.29910 Alpha virt. eigenvalues -- 2.77338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237823 0.406077 0.426790 -0.038890 0.464783 -0.046098 2 H 0.406077 0.451111 -0.038901 -0.001631 -0.038961 -0.002544 3 C 0.426790 -0.038901 5.237836 0.406076 -0.101994 0.003349 4 H -0.038890 -0.001631 0.406076 0.451115 0.002420 -0.000044 5 C 0.464783 -0.038961 -0.101994 0.002420 5.308067 0.391039 6 H -0.046098 -0.002544 0.003349 -0.000044 0.391039 0.470309 7 C -0.101986 0.002420 0.464764 -0.038974 -0.029770 0.000195 8 H 0.003349 -0.000044 -0.046087 -0.002543 0.000196 -0.000001 9 C -0.023516 -0.000030 -0.028719 0.000678 -0.016156 0.000407 10 C -0.028676 0.000679 -0.023472 -0.000030 0.057260 -0.005145 11 H 0.000116 0.000001 0.000489 -0.000007 0.001091 -0.000009 12 H -0.003439 0.000067 0.000715 0.000006 -0.010080 -0.000223 13 H 0.000721 0.000006 -0.003435 0.000068 0.000841 -0.000011 14 H 0.000494 -0.000006 0.000116 0.000001 -0.010755 -0.000035 15 H -0.053677 0.001902 0.000361 0.000042 0.400323 -0.024163 16 H 0.000362 0.000042 -0.053678 0.001903 -0.000056 -0.000035 7 8 9 10 11 12 1 C -0.101986 0.003349 -0.023516 -0.028676 0.000116 -0.003439 2 H 0.002420 -0.000044 -0.000030 0.000679 0.000001 0.000067 3 C 0.464764 -0.046087 -0.028719 -0.023472 0.000489 0.000715 4 H -0.038974 -0.002543 0.000678 -0.000030 -0.000007 0.000006 5 C -0.029770 0.000196 -0.016156 0.057260 0.001091 -0.010080 6 H 0.000195 -0.000001 0.000407 -0.005145 -0.000009 -0.000223 7 C 5.308117 0.391033 0.057292 -0.016178 -0.010789 0.000843 8 H 0.391033 0.470288 -0.005144 0.000408 -0.000034 -0.000011 9 C 0.057292 -0.005144 5.343550 0.439374 0.392406 -0.046125 10 C -0.016178 0.000408 0.439374 5.343585 -0.049487 0.396637 11 H -0.010789 -0.000034 0.392406 -0.049487 0.478532 0.002161 12 H 0.000843 -0.000011 -0.046125 0.396637 0.002161 0.461697 13 H -0.010062 -0.000222 0.396603 -0.046149 -0.024571 -0.002517 14 H 0.001089 -0.000009 -0.049515 0.392389 -0.002415 -0.024585 15 H -0.000059 -0.000035 -0.004675 -0.018151 0.000159 0.000589 16 H 0.400327 -0.024162 -0.018167 -0.004694 -0.001611 0.000012 13 14 15 16 1 C 0.000721 0.000494 -0.053677 0.000362 2 H 0.000006 -0.000006 0.001902 0.000042 3 C -0.003435 0.000116 0.000361 -0.053678 4 H 0.000068 0.000001 0.000042 0.001903 5 C 0.000841 -0.010755 0.400323 -0.000056 6 H -0.000011 -0.000035 -0.024163 -0.000035 7 C -0.010062 0.001089 -0.000059 0.400327 8 H -0.000222 -0.000009 -0.000035 -0.024162 9 C 0.396603 -0.049515 -0.004675 -0.018167 10 C -0.046149 0.392389 -0.018151 -0.004694 11 H -0.024571 -0.002415 0.000159 -0.001611 12 H -0.002517 -0.024585 0.000589 0.000012 13 H 0.461757 0.002166 0.000012 0.000592 14 H 0.002166 0.478656 -0.001606 0.000162 15 H 0.000012 -0.001606 0.464879 0.004277 16 H 0.000592 0.000162 0.004277 0.464912 Mulliken charges: 1 1 C -0.244232 2 H 0.219814 3 C -0.244209 4 H 0.219811 5 C -0.418247 6 H 0.213006 7 C -0.418262 8 H 0.213018 9 C -0.438263 10 C -0.438351 11 H 0.213968 12 H 0.224253 13 H 0.224202 14 H 0.213853 15 H 0.229822 16 H 0.229817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024418 3 C -0.024398 5 C 0.024581 7 C 0.024573 9 C -0.000093 10 C -0.000245 APT charges: 1 1 C -0.528103 2 H 0.544883 3 C -0.528098 4 H 0.544883 5 C -0.901611 6 H 0.549012 7 C -0.901391 8 H 0.549082 9 C -0.950129 10 C -0.950377 11 H 0.488707 12 H 0.431602 13 H 0.431091 14 H 0.488315 15 H 0.366164 16 H 0.365971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016780 3 C 0.016785 5 C 0.013565 7 C 0.013662 9 C -0.030332 10 C -0.030460 Electronic spatial extent (au): = 597.1761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5718 Y= -0.0006 Z= -0.0646 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4367 YY= -35.8804 ZZ= -37.4491 XY= -0.0008 XZ= 3.1309 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8480 YY= 2.7083 ZZ= 1.1396 XY= -0.0008 XZ= 3.1309 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5943 YYY= -0.0030 ZZZ= -0.4229 XYY= -1.5821 XXY= -0.0060 XXZ= 2.4911 XZZ= -1.1394 YZZ= 0.0031 YYZ= 1.1561 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1313 YYYY= -301.7744 ZZZZ= -99.5807 XXXY= 0.0007 XXXZ= 20.6213 YYYX= -0.0059 YYYZ= 0.0239 ZZZX= 4.3653 ZZZY= -0.0094 XXYY= -119.1628 XXZZ= -80.2049 YYZZ= -69.6578 XXYZ= 0.0061 YYXZ= 5.4934 ZZXY= -0.0030 N-N= 2.275630288119D+02 E-N=-9.934264904220D+02 KE= 2.311841581683D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.470 -0.009 72.901 9.110 -0.001 42.215 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015830 -0.000013626 -0.000019698 2 1 -0.000010034 0.000003070 0.000003269 3 6 0.000003464 0.000004924 -0.000003174 4 1 0.000000551 0.000002819 0.000002251 5 6 -0.000030229 0.000038209 0.000018734 6 1 0.000003869 0.000000216 -0.000009169 7 6 -0.000049334 -0.000017767 0.000006956 8 1 0.000007313 -0.000001124 0.000003754 9 6 0.000042741 -0.000043617 -0.000015673 10 6 0.000041386 0.000051346 -0.000034229 11 1 0.000010313 0.000009927 -0.000007033 12 1 0.000004563 -0.000019144 0.000015201 13 1 -0.000018720 0.000001932 0.000001945 14 1 -0.000012692 -0.000002414 0.000005720 15 1 -0.000009405 0.000027083 0.000015518 16 1 0.000000383 -0.000041834 0.000015628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051346 RMS 0.000020756 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 1.267010 0.691812 0.289377 2 1 0 1.807614 1.205950 1.062657 3 6 0 1.267181 -0.691780 0.288865 4 1 0 1.807965 -1.206411 1.061689 5 6 0 0.382421 1.407546 -0.493605 6 1 0 0.322743 2.474993 -0.383520 7 6 0 0.382474 -1.407126 -0.494335 8 1 0 0.323122 -2.474693 -0.385278 9 6 0 -1.540114 -0.695519 0.221341 10 6 0 -1.540837 0.695053 0.219847 11 1 0 -2.075897 -1.220084 -0.548366 12 1 0 -1.463143 1.222696 1.149386 13 1 0 -1.460650 -1.220830 1.152061 14 1 0 -2.076194 1.217224 -0.551778 15 1 0 0.108910 1.047625 -1.465800 16 1 0 0.108217 -1.046301 -1.465994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074501 0.000000 3 C 1.383593 2.119482 0.000000 4 H 2.119516 2.412361 1.074500 0.000000 5 C 1.381243 2.119851 2.408782 3.359149 0.000000 6 H 2.127009 2.430379 3.372317 4.224601 1.074767 7 C 2.408765 3.359079 1.381241 2.119793 2.814671 8 H 3.372364 4.224614 2.127085 2.430434 3.884202 9 C 3.131974 3.940898 2.808110 3.489531 2.937714 10 C 2.808709 3.490482 3.132576 3.941920 2.171538 11 H 3.941090 4.854142 3.486579 4.204384 3.598717 12 H 2.911219 3.271950 3.443892 4.075341 2.477841 13 H 3.441301 4.071708 2.909650 3.269895 3.607421 14 H 3.487207 4.206007 3.940703 4.854274 2.466657 15 H 2.132709 3.050206 2.728731 3.788888 1.072154 16 H 2.728583 3.788755 2.132700 3.050239 2.653694 6 7 8 9 10 6 H 0.000000 7 C 3.884160 0.000000 8 H 4.949687 1.074763 0.000000 9 C 3.726692 2.171387 2.646714 0.000000 10 C 2.646728 2.937403 3.726635 1.390572 0.000000 11 H 4.408428 2.466068 2.712183 1.074561 2.131710 12 H 2.665978 3.608890 4.383677 2.132309 1.071675 13 H 4.381507 2.478393 2.667850 1.071684 2.132149 14 H 2.713889 3.596604 4.406211 2.131591 1.074559 15 H 1.804005 2.654126 3.690547 2.933304 2.384823 16 H 3.690161 1.072162 1.804005 2.384773 2.931510 11 12 13 14 15 11 H 0.000000 12 H 3.037269 0.000000 13 H 1.808309 2.443528 0.000000 14 H 2.437311 1.808264 3.037445 0.000000 15 H 3.279874 3.056338 3.802973 2.374633 0.000000 16 H 2.375415 3.802333 3.057125 3.275820 2.093927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4606971 3.6614886 2.3731865 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8314145670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= -0.052933 0.000004 -0.007642 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.604177170 A.U. after 11 cycles NFock= 11 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=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= 6.50D-02 9.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-05 9.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 8.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-10 4.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.91D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001103626 -0.003509365 0.001773325 2 1 0.000384402 -0.000017231 -0.000326002 3 6 0.001090765 0.003500955 0.001792951 4 1 0.000394229 0.000023673 -0.000326207 5 6 -0.011515602 -0.002675218 0.001932253 6 1 -0.000225908 -0.000180109 0.000020944 7 6 -0.011533810 0.002691386 0.001931517 8 1 -0.000222254 0.000179177 0.000034008 9 6 0.010485128 -0.005984166 -0.003694105 10 6 0.010485227 0.005994341 -0.003703970 11 1 -0.000451713 0.000329835 0.000482885 12 1 -0.000592264 -0.000281929 -0.000039593 13 1 -0.000610313 0.000261275 -0.000052707 14 1 -0.000470752 -0.000319011 0.000492412 15 1 0.000835361 0.000417750 -0.000158409 16 1 0.000843877 -0.000431363 -0.000159301 ------------------------------------------------------------------- Cartesian Forces: Max 0.011533810 RMS 0.003663786 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 = 0.000010154 at pt 44 Maximum DWI gradient std dev = 0.034560786 at pt 39 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 = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 0.26469 # 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 1.268626 0.686367 0.292002 2 1 0 1.815527 1.206020 1.057064 3 6 0 1.268785 -0.686325 0.291516 4 1 0 1.815929 -1.206418 1.056104 5 6 0 0.364776 1.403524 -0.489982 6 1 0 0.318759 2.472517 -0.383152 7 6 0 0.364817 -1.403108 -0.490675 8 1 0 0.319156 -2.472206 -0.384731 9 6 0 -1.523673 -0.703992 0.215509 10 6 0 -1.524388 0.703533 0.214070 11 1 0 -2.087361 -1.217080 -0.542611 12 1 0 -1.474250 1.220421 1.152291 13 1 0 -1.471926 -1.218809 1.154789 14 1 0 -2.087781 1.214384 -0.545790 15 1 0 0.122832 1.053141 -1.474980 16 1 0 0.122206 -1.051953 -1.475236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074458 0.000000 3 C 1.372691 2.113282 0.000000 4 H 2.113297 2.412438 1.074457 0.000000 5 C 1.393829 2.130033 2.407372 3.362741 0.000000 6 H 2.132701 2.432808 3.366898 4.224635 1.075303 7 C 2.407355 3.362678 1.393829 2.130009 2.806631 8 H 3.366904 4.224600 2.132716 2.432807 3.877427 9 C 3.120238 3.937844 2.793548 3.480226 2.916433 10 C 2.794154 3.481115 3.120819 3.938864 2.134154 11 H 3.947447 4.864453 3.498740 4.218017 3.589333 12 H 2.923813 3.291186 3.449761 4.089508 2.472368 13 H 3.447422 4.086158 2.922374 3.289358 3.599357 14 H 3.499453 4.219600 3.947190 4.864699 2.460472 15 H 2.137661 3.049563 2.731200 3.791908 1.073091 16 H 2.731148 3.791876 2.137695 3.049629 2.656865 6 7 8 9 10 6 H 0.000000 7 C 3.877389 0.000000 8 H 4.944723 1.075305 0.000000 9 C 3.720640 2.133976 2.623525 0.000000 10 C 2.623579 2.916109 3.720555 1.407526 0.000000 11 H 4.407717 2.459772 2.718747 1.075058 2.139687 12 H 2.672117 3.600612 4.383404 2.140880 1.072356 13 H 4.381518 2.472881 2.673779 1.072362 2.140818 14 H 2.720438 3.587413 4.405704 2.139617 1.075067 15 H 1.801416 2.657174 3.695302 2.942151 2.385046 16 H 3.695019 1.073094 1.801419 2.385082 2.940537 11 12 13 14 15 11 H 0.000000 12 H 3.031503 0.000000 13 H 1.805527 2.439232 0.000000 14 H 2.431466 1.805530 3.031777 0.000000 15 H 3.302752 3.079157 3.823701 2.403373 0.000000 16 H 2.404005 3.823121 3.079956 3.299120 2.105095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4708445 3.6959120 2.3890468 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0209025440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= -0.000195 -0.000003 -0.000237 Rot= 1.000000 -0.000001 -0.000061 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.607278122 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 6.40D-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= 2.58D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-05 7.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 8.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-12 3.36D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002153631 -0.006911097 0.003697379 2 1 0.000930285 -0.000005693 -0.000719151 3 6 0.002150491 0.006919286 0.003711705 4 1 0.000928920 0.000008499 -0.000717059 5 6 -0.024186390 -0.005593894 0.004572896 6 1 -0.000471491 -0.000343182 0.000066801 7 6 -0.024187775 0.005583160 0.004607961 8 1 -0.000471473 0.000343063 0.000072149 9 6 0.022233469 -0.012012572 -0.007943605 10 6 0.022238817 0.012017652 -0.007897570 11 1 -0.001126749 0.000512993 0.000852039 12 1 -0.001212832 -0.000404204 0.000090311 13 1 -0.001209269 0.000394120 0.000081301 14 1 -0.001119100 -0.000505213 0.000858484 15 1 0.001674611 0.000737309 -0.000667567 16 1 0.001674856 -0.000740227 -0.000666074 ------------------------------------------------------------------- Cartesian Forces: Max 0.024187775 RMS 0.007676925 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 = 0.000003640 at pt 71 Maximum DWI gradient std dev = 0.015266917 at pt 15 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 0.52932 # 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 1.270196 0.681308 0.294734 2 1 0 1.824198 1.206334 1.050842 3 6 0 1.270353 -0.681261 0.294257 4 1 0 1.824588 -1.206711 1.049900 5 6 0 0.347039 1.399536 -0.486418 6 1 0 0.314687 2.469920 -0.382577 7 6 0 0.347080 -1.399128 -0.487085 8 1 0 0.315084 -2.469610 -0.384118 9 6 0 -1.507280 -0.712662 0.209638 10 6 0 -1.507990 0.712206 0.208230 11 1 0 -2.098343 -1.213657 -0.536525 12 1 0 -1.484639 1.217804 1.154562 13 1 0 -1.482270 -1.216268 1.156992 14 1 0 -2.098696 1.211025 -0.539675 15 1 0 0.136843 1.058803 -1.483149 16 1 0 0.136208 -1.057623 -1.483408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074370 0.000000 3 C 1.362569 2.107649 0.000000 4 H 2.107662 2.413046 1.074370 0.000000 5 C 1.406509 2.140676 2.406590 3.366889 0.000000 6 H 2.137962 2.435152 3.361747 4.224856 1.075896 7 C 2.406574 3.366828 1.406506 2.140648 2.798664 8 H 3.361750 4.224820 2.137971 2.435143 3.870630 9 C 3.108821 3.935596 2.779099 3.471522 2.895578 10 C 2.779705 3.472411 3.109396 3.936588 2.096686 11 H 3.953345 4.874671 3.510236 4.231569 3.579271 12 H 2.935345 3.310482 3.454932 4.103682 2.465945 13 H 3.452586 4.100366 2.933850 3.308605 3.590209 14 H 3.510879 4.233068 3.953060 4.874869 2.453567 15 H 2.141929 3.047957 2.733467 3.794387 1.074129 16 H 2.733423 3.794370 2.141968 3.048033 2.660089 6 7 8 9 10 6 H 0.000000 7 C 3.870595 0.000000 8 H 4.939530 1.075898 0.000000 9 C 3.714715 2.096500 2.600081 0.000000 10 C 2.600147 2.895252 3.714623 1.424869 0.000000 11 H 4.406263 2.452945 2.724936 1.075690 2.147586 12 H 2.677343 3.591453 4.382186 2.149440 1.073182 13 H 4.380332 2.466363 2.678874 1.073185 2.149378 14 H 2.726520 3.577358 4.404271 2.147513 1.075693 15 H 1.798371 2.660408 3.699910 2.950722 2.384611 16 H 3.699628 1.074129 1.798372 2.384629 2.949123 11 12 13 14 15 11 H 0.000000 12 H 3.024634 0.000000 13 H 1.802097 2.434074 0.000000 14 H 2.424684 1.802096 3.024965 0.000000 15 H 3.325091 3.100324 3.842893 2.431245 0.000000 16 H 2.431904 3.842344 3.101025 3.321475 2.116427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4805853 3.7304746 2.4044929 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2191580697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= -0.000109 0.000000 -0.000230 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612532917 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0028 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700417. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-02 8.29D-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= 2.60D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 8.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-10 4.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-12 3.78D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002984002 -0.009403187 0.005560034 2 1 0.001516613 0.000054073 -0.001158304 3 6 0.002982267 0.009411348 0.005576282 4 1 0.001514340 -0.000050699 -0.001155136 5 6 -0.036089846 -0.008209947 0.007091156 6 1 -0.000729040 -0.000492291 0.000137805 7 6 -0.036088034 0.008192876 0.007140670 8 1 -0.000728874 0.000492070 0.000142709 9 6 0.033206384 -0.017767155 -0.012024930 10 6 0.033215556 0.017774151 -0.011964625 11 1 -0.001643088 0.000725709 0.001176573 12 1 -0.001640864 -0.000572743 0.000165562 13 1 -0.001630913 0.000560372 0.000156990 14 1 -0.001631157 -0.000714351 0.001177453 15 1 0.002382338 0.001069120 -0.001010773 16 1 0.002380316 -0.001069349 -0.001011467 ------------------------------------------------------------------- Cartesian Forces: Max 0.036089846 RMS 0.011422249 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 = 0.000009379 at pt 18 Maximum DWI gradient std dev = 0.008552366 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 0.79397 # 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 1.271601 0.676794 0.297479 2 1 0 1.833550 1.206982 1.043906 3 6 0 1.271758 -0.676744 0.297009 4 1 0 1.833927 -1.207339 1.042980 5 6 0 0.329188 1.395532 -0.482752 6 1 0 0.310203 2.467164 -0.381609 7 6 0 0.329231 -1.395132 -0.483396 8 1 0 0.310601 -2.466855 -0.383124 9 6 0 -1.490782 -0.721331 0.203638 10 6 0 -1.491488 0.720879 0.202258 11 1 0 -2.108265 -1.209867 -0.530438 12 1 0 -1.493744 1.214799 1.156144 13 1 0 -1.491311 -1.213327 1.158523 14 1 0 -2.108542 1.207294 -0.533588 15 1 0 0.150290 1.064627 -1.490084 16 1 0 0.149641 -1.063445 -1.490347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074262 0.000000 3 C 1.353537 2.102828 0.000000 4 H 2.102840 2.414321 1.074262 0.000000 5 C 1.418974 2.151590 2.406406 3.371503 0.000000 6 H 2.142632 2.437363 3.356973 4.225300 1.076562 7 C 2.406388 3.371442 1.418968 2.151557 2.790664 8 H 3.356973 4.225265 2.142639 2.437350 3.863716 9 C 3.097470 3.933907 2.764477 3.463291 2.874810 10 C 2.765081 3.464181 3.098040 3.934873 2.058946 11 H 3.958337 4.884427 3.520432 4.244588 3.568130 12 H 2.945147 3.329196 3.458908 4.117396 2.457992 13 H 3.456535 4.114090 2.943582 3.327250 3.579685 14 H 3.521005 4.246008 3.958019 4.884576 2.445516 15 H 2.145492 3.045445 2.735647 3.796429 1.075277 16 H 2.735607 3.796422 2.145536 3.045533 2.663465 6 7 8 9 10 6 H 0.000000 7 C 3.863684 0.000000 8 H 4.934019 1.076564 0.000000 9 C 3.708444 2.058755 2.576068 0.000000 10 C 2.576141 2.874481 3.708348 1.442211 0.000000 11 H 4.403600 2.444979 2.729951 1.076485 2.155235 12 H 2.680919 3.580931 4.379450 2.157748 1.074179 13 H 4.377610 2.458317 2.682331 1.074182 2.157683 14 H 2.731428 3.566214 4.401621 2.155162 1.076487 15 H 1.794826 2.663805 3.704379 2.958286 2.382775 16 H 3.704089 1.075276 1.794829 2.382774 2.956691 11 12 13 14 15 11 H 0.000000 12 H 3.016820 0.000000 13 H 1.798120 2.428128 0.000000 14 H 2.417163 1.798117 3.017221 0.000000 15 H 3.345940 3.118961 3.859928 2.457145 0.000000 16 H 2.457845 3.859407 3.119567 3.342310 2.128072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4904010 3.7661430 2.4198685 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4439490373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= -0.000025 0.000000 -0.000223 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619637361 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700565. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-02 7.51D-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= 2.60D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-05 7.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 7.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.73D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003236078 -0.010434696 0.006977282 2 1 0.002053797 0.000153809 -0.001608022 3 6 0.003235694 0.010442106 0.006994747 4 1 0.002051122 -0.000149761 -0.001604317 5 6 -0.045710217 -0.010406249 0.009403494 6 1 -0.001043248 -0.000645516 0.000273720 7 6 -0.045706353 0.010385173 0.009461856 8 1 -0.001042878 0.000645133 0.000278532 9 6 0.042232459 -0.022092079 -0.015528415 10 6 0.042243809 0.022102044 -0.015460506 11 1 -0.001848148 0.000932274 0.001397874 12 1 -0.001742265 -0.000750274 0.000118767 13 1 -0.001728407 0.000736326 0.000109619 14 1 -0.001832741 -0.000919006 0.001396360 15 1 0.002802083 0.001324460 -0.001105066 16 1 0.002799215 -0.001323746 -0.001105926 ------------------------------------------------------------------- Cartesian Forces: Max 0.045710217 RMS 0.014427893 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 = 0.000012313 at pt 28 Maximum DWI gradient std dev = 0.006105031 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26466 NET REACTION COORDINATE UP TO THIS POINT = 1.05863 # 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 1.272745 0.672908 0.300188 2 1 0 1.843511 1.208022 1.036170 3 6 0 1.272902 -0.672855 0.299725 4 1 0 1.843875 -1.208360 1.035261 5 6 0 0.311230 1.391448 -0.478889 6 1 0 0.304934 2.464166 -0.380061 7 6 0 0.311274 -1.391058 -0.479511 8 1 0 0.305335 -2.463859 -0.381555 9 6 0 -1.474091 -0.729844 0.197467 10 6 0 -1.474793 0.729396 0.196112 11 1 0 -2.116670 -1.205799 -0.524580 12 1 0 -1.501065 1.211483 1.156917 13 1 0 -1.498566 -1.210071 1.159253 14 1 0 -2.116873 1.203283 -0.527737 15 1 0 0.162701 1.070448 -1.495623 16 1 0 0.162039 -1.069261 -1.495889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074146 0.000000 3 C 1.345763 2.098963 0.000000 4 H 2.098974 2.416382 1.074146 0.000000 5 C 1.431005 2.162622 2.406741 3.376486 0.000000 6 H 2.146626 2.439432 3.352607 4.225982 1.077279 7 C 2.406722 3.376426 1.430996 2.162586 2.782506 8 H 3.352606 4.225948 2.146631 2.439416 3.856540 9 C 3.085997 3.932586 2.749486 3.455398 2.853894 10 C 2.750089 3.456287 3.086563 3.933526 2.020846 11 H 3.962060 4.893415 3.528839 4.256645 3.555627 12 H 2.952639 3.346757 3.461272 4.130263 2.447992 13 H 3.458868 4.126960 2.951004 3.344740 3.567460 14 H 3.529344 4.257989 3.961712 4.893518 2.435873 15 H 2.148296 3.042043 2.737686 3.797984 1.076499 16 H 2.737648 3.797985 2.148345 3.042145 2.666765 6 7 8 9 10 6 H 0.000000 7 C 3.856511 0.000000 8 H 4.928025 1.077280 0.000000 9 C 3.701374 2.020651 2.551163 0.000000 10 C 2.551241 2.853564 3.701274 1.459241 0.000000 11 H 4.399284 2.435419 2.732998 1.077401 2.162495 12 H 2.682005 3.568710 4.374714 2.165646 1.075288 13 H 4.372884 2.448228 2.683306 1.075290 2.165580 14 H 2.734371 3.553706 4.397317 2.162423 1.077402 15 H 1.790855 2.667127 3.708479 2.964236 2.379007 16 H 3.708179 1.076499 1.790860 2.378987 2.962643 11 12 13 14 15 11 H 0.000000 12 H 3.008265 0.000000 13 H 1.793701 2.421556 0.000000 14 H 2.409085 1.793697 3.008740 0.000000 15 H 3.364485 3.134323 3.874137 2.480102 0.000000 16 H 2.480847 3.873640 3.134839 3.360835 2.139708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5008075 3.8036744 2.4354856 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7114503612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000060 0.000000 -0.000220 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628115970 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700489. 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= 5.85D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-05 7.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 6.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-12 3.05D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002844108 -0.010129877 0.007821842 2 1 0.002483757 0.000281075 -0.002035814 3 6 0.002844947 0.010136526 0.007839650 4 1 0.002480980 -0.000276472 -0.002031806 5 6 -0.052468410 -0.012127182 0.011462946 6 1 -0.001419037 -0.000793109 0.000469380 7 6 -0.052462736 0.012103018 0.011526991 8 1 -0.001418460 0.000792488 0.000474206 9 6 0.048882927 -0.024542134 -0.018270051 10 6 0.048896931 0.024554844 -0.018196184 11 1 -0.001723195 0.001091828 0.001481325 12 1 -0.001505886 -0.000896889 -0.000031549 13 1 -0.001489954 0.000881941 -0.000041020 14 1 -0.001706011 -0.001077110 0.001478328 15 1 0.002881548 0.001469002 -0.000973646 16 1 0.002878492 -0.001467950 -0.000974598 ------------------------------------------------------------------- Cartesian Forces: Max 0.052468410 RMS 0.016536481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012066 at pt 19 Maximum DWI gradient std dev = 0.004692071 at pt 24 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 1.32328 # 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 1.273555 0.669668 0.302828 2 1 0 1.853981 1.209493 1.027562 3 6 0 1.273712 -0.669614 0.302371 4 1 0 1.854334 -1.209812 1.026668 5 6 0 0.293199 1.387256 -0.474764 6 1 0 0.298594 2.460886 -0.377800 7 6 0 0.293245 -1.386873 -0.475364 8 1 0 0.298997 -2.460582 -0.379275 9 6 0 -1.457167 -0.738067 0.191104 10 6 0 -1.457863 0.737624 0.189773 11 1 0 -2.123189 -1.201568 -0.519158 12 1 0 -1.506207 1.207952 1.156814 13 1 0 -1.503643 -1.206597 1.159109 14 1 0 -2.123320 1.199109 -0.522328 15 1 0 0.173671 1.076113 -1.499674 16 1 0 0.172996 -1.074921 -1.499943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074032 0.000000 3 C 1.339282 2.096105 0.000000 4 H 2.096115 2.419305 1.074032 0.000000 5 C 1.442456 2.173620 2.407500 3.381746 0.000000 6 H 2.149945 2.441363 3.348658 4.226923 1.078013 7 C 2.407478 3.381686 1.442445 2.173580 2.774129 8 H 3.348656 4.226892 2.149948 2.441347 3.849026 9 C 3.074255 3.931456 2.734001 3.447716 2.832694 10 C 2.734601 3.448603 3.074817 3.932372 1.982385 11 H 3.964222 4.901371 3.535084 4.267357 3.541597 12 H 2.957384 3.362673 3.461687 4.141951 2.435582 13 H 3.459251 4.138651 2.955681 3.360589 3.553344 14 H 3.535527 4.268629 3.963847 4.901431 2.424299 15 H 2.150338 3.037787 2.739528 3.799011 1.077746 16 H 2.739490 3.799018 2.150391 3.037903 2.669785 6 7 8 9 10 6 H 0.000000 7 C 3.848999 0.000000 8 H 4.921468 1.078015 0.000000 9 C 3.693189 1.982188 2.525173 0.000000 10 C 2.525255 2.832362 3.693087 1.475692 0.000000 11 H 4.393015 2.423925 2.733435 1.078374 2.169264 12 H 2.679961 3.554596 4.367662 2.173014 1.076435 13 H 4.365842 2.435736 2.681159 1.076436 2.172948 14 H 2.734709 3.539675 4.391062 2.169193 1.078374 15 H 1.786562 2.670170 3.712035 2.968098 2.372912 16 H 3.711726 1.077746 1.786569 2.372876 2.966507 11 12 13 14 15 11 H 0.000000 12 H 2.999223 0.000000 13 H 1.788979 2.414552 0.000000 14 H 2.400679 1.788973 2.999776 0.000000 15 H 3.380060 3.145839 3.885006 2.499301 0.000000 16 H 2.500089 3.884533 3.146270 3.376391 2.151034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5122142 3.8436377 2.4515815 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0344165333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000145 0.000000 -0.000222 Rot= 1.000000 0.000000 -0.000132 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.637481551 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700489. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 5.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 4.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-12 2.49D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001932498 -0.008951675 0.008147761 2 1 0.002783672 0.000418618 -0.002422030 3 6 0.001934358 0.008957666 0.008165390 4 1 0.002781009 -0.000413598 -0.002417892 5 6 -0.056464683 -0.013348759 0.013224795 6 1 -0.001832640 -0.000920855 0.000702060 7 6 -0.056457399 0.013322269 0.013291505 8 1 -0.001831860 0.000919939 0.000706959 9 6 0.053235940 -0.025233664 -0.020225742 10 6 0.053252949 0.025248770 -0.020147606 11 1 -0.001336662 0.001180849 0.001428397 12 1 -0.001007693 -0.000991397 -0.000241014 13 1 -0.000991293 0.000976103 -0.000250572 14 1 -0.001319154 -0.001165214 0.001424725 15 1 0.002661853 0.001503555 -0.000692878 16 1 0.002659107 -0.001502609 -0.000693859 ------------------------------------------------------------------- Cartesian Forces: Max 0.056464683 RMS 0.017803328 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 = 0.000010646 at pt 67 Maximum DWI gradient std dev = 0.003849984 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 1.58791 # 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 1.273976 0.667042 0.305375 2 1 0 1.864843 1.211406 1.018020 3 6 0 1.274134 -0.666986 0.304923 4 1 0 1.865186 -1.211705 1.017142 5 6 0 0.275154 1.382950 -0.470338 6 1 0 0.290988 2.457325 -0.374743 7 6 0 0.275203 -1.382576 -0.470917 8 1 0 0.291395 -2.457025 -0.376200 9 6 0 -1.440005 -0.745888 0.184545 10 6 0 -1.440696 0.745450 0.183240 11 1 0 -2.127565 -1.197306 -0.514360 12 1 0 -1.508906 1.204304 1.155826 13 1 0 -1.506281 -1.203004 1.158084 14 1 0 -2.127629 1.194904 -0.517543 15 1 0 0.182884 1.081499 -1.502226 16 1 0 0.182199 -1.080305 -1.502499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073926 0.000000 3 C 1.334028 2.094230 0.000000 4 H 2.094238 2.423111 1.073926 0.000000 5 C 1.453238 2.184433 2.408574 3.387187 0.000000 6 H 2.152658 2.443178 3.345121 4.228147 1.078736 7 C 2.408550 3.387127 1.453224 2.184390 2.765526 8 H 3.345117 4.228117 2.152660 2.443162 3.841163 9 C 3.062134 3.930356 2.717953 3.440130 2.811155 10 C 2.718550 3.441012 3.062692 3.931247 1.943634 11 H 3.964624 4.908095 3.538929 4.276420 3.526005 12 H 2.959113 3.376570 3.459924 4.152208 2.420577 13 H 3.457457 4.148911 2.957347 3.374422 3.537290 14 H 3.539315 4.277623 3.964224 4.908116 2.410592 15 H 2.151669 3.032738 2.741134 3.799493 1.078971 16 H 2.741095 3.799505 2.151726 3.032869 2.672381 6 7 8 9 10 6 H 0.000000 7 C 3.841138 0.000000 8 H 4.914350 1.078737 0.000000 9 C 3.683709 1.943435 2.498033 0.000000 10 C 2.498118 2.810823 3.683606 1.491338 0.000000 11 H 4.384657 2.410291 2.730814 1.079345 2.175484 12 H 2.674383 3.538543 4.358155 2.179766 1.077555 13 H 4.356344 2.420655 2.675487 1.077555 2.179700 14 H 2.731997 3.524086 4.382720 2.175414 1.079343 15 H 1.782078 2.672787 3.714951 2.969564 2.364262 16 H 3.714632 1.078971 1.782086 2.364212 2.967976 11 12 13 14 15 11 H 0.000000 12 H 2.989981 0.000000 13 H 1.784123 2.407310 0.000000 14 H 2.392212 1.784116 2.990612 0.000000 15 H 3.392197 3.153169 3.892233 2.514146 0.000000 16 H 2.514978 3.891782 3.153525 3.388513 2.161804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5249075 3.8864160 2.4683169 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4218935905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000225 0.000000 -0.000230 Rot= 1.000000 0.000000 -0.000156 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647317039 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700527. 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= 5.54D-02 5.10D-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= 2.58D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-05 7.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-10 4.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 2.24D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.31D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000686361 -0.007379891 0.008073520 2 1 0.002953316 0.000549025 -0.002755621 3 6 0.000688997 0.007385365 0.008090738 4 1 0.002950910 -0.000543723 -0.002751482 5 6 -0.058087916 -0.014075843 0.014647535 6 1 -0.002246642 -0.001016946 0.000944479 7 6 -0.058079161 0.014047666 0.014714203 8 1 -0.002245667 0.001015708 0.000949478 9 6 0.055582111 -0.024517572 -0.021446140 10 6 0.055602217 0.024534699 -0.021365670 11 1 -0.000788692 0.001194783 0.001265463 12 1 -0.000358167 -0.001031064 -0.000464523 13 1 -0.000342578 0.001016054 -0.000474015 14 1 -0.000771948 -0.001178794 0.001261830 15 1 0.002229481 0.001450410 -0.000344427 16 1 0.002227376 -0.001449879 -0.000345371 ------------------------------------------------------------------- Cartesian Forces: Max 0.058087916 RMS 0.018363522 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 = 0.000008970 at pt 45 Maximum DWI gradient std dev = 0.003243283 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 1.85254 # 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 1.273973 0.664965 0.307814 2 1 0 1.875971 1.213745 1.007497 3 6 0 1.274131 -0.664907 0.307368 4 1 0 1.876306 -1.214025 1.006634 5 6 0 0.257167 1.378548 -0.465595 6 1 0 0.282016 2.453515 -0.370849 7 6 0 0.257219 -1.378183 -0.466153 8 1 0 0.282426 -2.453221 -0.372287 9 6 0 -1.422627 -0.753213 0.177804 10 6 0 -1.423312 0.752781 0.176523 11 1 0 -2.129663 -1.193143 -0.510334 12 1 0 -1.509046 1.200619 1.153999 13 1 0 -1.506365 -1.199372 1.156220 14 1 0 -2.129667 1.190798 -0.513528 15 1 0 0.190136 1.086528 -1.503347 16 1 0 0.189445 -1.085332 -1.503622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073834 0.000000 3 C 1.329872 2.093257 0.000000 4 H 2.093265 2.427770 1.073834 0.000000 5 C 1.463303 2.194923 2.409854 3.392713 0.000000 6 H 2.154872 2.444905 3.341980 4.229666 1.079421 7 C 2.409827 3.392653 1.463287 2.194878 2.756731 8 H 3.341973 4.229637 2.154873 2.444889 3.832988 9 C 3.049554 3.929131 2.701312 3.432530 2.789279 10 C 2.701905 3.433405 3.050107 3.929998 1.904707 11 H 3.963164 4.913454 3.540266 4.283622 3.508925 12 H 2.957727 3.388212 3.455872 4.160869 2.402968 13 H 3.453378 4.157578 2.955903 3.386009 3.519375 14 H 3.540602 4.284761 3.962745 4.913439 2.394686 15 H 2.152375 3.026972 2.742491 3.799436 1.080138 16 H 2.742451 3.799453 2.152437 3.027118 2.674470 6 7 8 9 10 6 H 0.000000 7 C 3.832964 0.000000 8 H 4.906736 1.079422 0.000000 9 C 3.672865 1.904508 2.469784 0.000000 10 C 2.469869 2.788947 3.672762 1.505995 0.000000 11 H 4.374216 2.394452 2.724891 1.080265 2.181129 12 H 2.665111 3.520626 4.346202 2.185838 1.078596 13 H 4.344402 2.402977 2.666130 1.078595 2.185773 14 H 2.725990 3.507012 4.372301 2.181061 1.080263 15 H 1.777540 2.674897 3.717208 2.968488 2.352990 16 H 3.716878 1.080137 1.777550 2.352929 2.966906 11 12 13 14 15 11 H 0.000000 12 H 2.980816 0.000000 13 H 1.779310 2.399993 0.000000 14 H 2.383943 1.779301 2.981522 0.000000 15 H 3.400653 3.156220 3.895735 2.524302 0.000000 16 H 2.525175 3.895304 3.156507 3.396960 2.171860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5390681 3.9322348 2.4857899 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8796601131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000298 0.000000 -0.000246 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657292124 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700527. 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 5.36D-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= 2.57D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 4.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-12 2.19D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719821 -0.005764878 0.007715648 2 1 0.003004112 0.000657806 -0.003029513 3 6 -0.000716658 0.005769986 0.007732386 4 1 0.003002042 -0.000652349 -0.003025467 5 6 -0.057771720 -0.014332870 0.015694148 6 1 -0.002621635 -0.001074659 0.001172368 7 6 -0.057761549 0.014303526 0.015758476 8 1 -0.002620481 0.001073101 0.001177466 9 6 0.056240936 -0.022778366 -0.022000231 10 6 0.056264020 0.022797145 -0.021919462 11 1 -0.000177347 0.001143212 0.001029989 12 1 0.000333422 -0.001025804 -0.000667638 13 1 0.000347275 0.001011602 -0.000676964 14 1 -0.000162087 -0.001127387 0.001026965 15 1 0.001680395 0.001340033 0.000006343 16 1 0.001679097 -0.001340099 0.000005485 ------------------------------------------------------------------- Cartesian Forces: Max 0.057771720 RMS 0.018354414 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= -0.0033965215 Current lowest Hessian eigenvalue = 0.0001380993 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007409 at pt 67 Maximum DWI gradient std dev = 0.002749013 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 = 2.11717 # 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 1.273518 0.663356 0.310136 2 1 0 1.887244 1.216473 0.995957 3 6 0 1.273678 -0.663296 0.309695 4 1 0 1.887572 -1.216732 0.995108 5 6 0 0.239316 1.374078 -0.460534 6 1 0 0.271659 2.449508 -0.366110 7 6 0 0.239371 -1.373723 -0.461073 8 1 0 0.272074 -2.449220 -0.367529 9 6 0 -1.405063 -0.759970 0.170904 10 6 0 -1.405741 0.759544 0.169648 11 1 0 -2.129468 -1.189189 -0.507175 12 1 0 -1.506656 1.196948 1.151416 13 1 0 -1.503927 -1.195750 1.153601 14 1 0 -2.129416 1.186901 -0.510378 15 1 0 0.195348 1.091169 -1.503159 16 1 0 0.194653 -1.089974 -1.503437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073754 0.000000 3 C 1.326651 2.093072 0.000000 4 H 2.093079 2.433205 1.073754 0.000000 5 C 1.472628 2.204965 2.411234 3.398226 0.000000 6 H 2.156704 2.446573 3.339207 4.231478 1.080052 7 C 2.411205 3.398166 1.472610 2.204920 2.747801 8 H 3.339199 4.231451 2.156703 2.446557 3.824570 9 C 3.036452 3.927637 2.684076 3.424820 2.767103 10 C 2.684663 3.425685 3.037000 3.928480 1.865742 11 H 3.959828 4.917377 3.539102 4.288849 3.490509 12 H 2.953276 3.397515 3.449530 4.167861 2.382892 13 H 3.447014 4.164578 2.951402 3.395265 3.499764 14 H 3.539393 4.289928 3.959393 4.917330 2.376639 15 H 2.152560 3.020562 2.743607 3.798864 1.081221 16 H 2.743567 3.798885 2.152625 3.020723 2.676041 6 7 8 9 10 6 H 0.000000 7 C 3.824547 0.000000 8 H 4.898729 1.080053 0.000000 9 C 3.660674 1.865543 2.440546 0.000000 10 C 2.440632 2.766772 3.660572 1.519515 0.000000 11 H 4.361815 2.376464 2.715618 1.081102 2.186191 12 H 2.652206 3.501011 4.331930 2.191176 1.079526 13 H 4.330143 2.382842 2.653150 1.079524 2.191114 14 H 2.716643 3.488607 4.359924 2.186124 1.081099 15 H 1.773074 2.676485 3.718856 2.964881 2.339175 16 H 3.718518 1.081220 1.773085 2.339105 2.963307 11 12 13 14 15 11 H 0.000000 12 H 2.971947 0.000000 13 H 1.774690 2.392700 0.000000 14 H 2.376092 1.774680 2.972724 0.000000 15 H 3.405405 3.155119 3.895626 2.529685 0.000000 16 H 2.530597 3.895216 3.155347 3.401709 2.181142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5547928 3.9811981 2.5040504 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4108159586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000361 0.000000 -0.000268 Rot= 1.000000 0.000000 -0.000209 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.667148500 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700527. 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 5.86D-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= 2.57D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-07 5.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.37D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002145884 -0.004307346 0.007165557 2 1 0.002952295 0.000734729 -0.003238007 3 6 -0.002142404 0.004312234 0.007181794 4 1 0.002950597 -0.000729232 -0.003234121 5 6 -0.055888582 -0.014152168 0.016331145 6 1 -0.002923105 -0.001091989 0.001367537 7 6 -0.055876971 0.014122085 0.016391252 8 1 -0.002921794 0.001090137 0.001372713 9 6 0.055478537 -0.020349729 -0.021950360 10 6 0.055504338 0.020369801 -0.021871265 11 1 0.000416714 0.001044014 0.000760649 12 1 0.000976972 -0.000991502 -0.000828630 13 1 0.000988483 0.000978486 -0.000837709 14 1 0.000430074 -0.001028773 0.000758639 15 1 0.001100596 0.001202440 0.000315780 16 1 0.001100133 -0.001203186 0.000315025 ------------------------------------------------------------------- Cartesian Forces: Max 0.055888582 RMS 0.017885652 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 = 0.000006222 at pt 67 Maximum DWI gradient std dev = 0.002362347 at pt 47 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 = 2.38179 # 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 1.272594 0.662130 0.312336 2 1 0 1.898555 1.219534 0.983363 3 6 0 1.272755 -0.662069 0.311900 4 1 0 1.898877 -1.219772 0.982528 5 6 0 0.221674 1.369578 -0.455166 6 1 0 0.259963 2.445363 -0.360534 7 6 0 0.221733 -1.369232 -0.455686 8 1 0 0.260384 -2.445083 -0.361933 9 6 0 -1.387348 -0.766101 0.163872 10 6 0 -1.388016 0.765681 0.162641 11 1 0 -2.127060 -1.185516 -0.504924 12 1 0 -1.501884 1.193295 1.148181 13 1 0 -1.499115 -1.192144 1.150331 14 1 0 -2.126959 1.183284 -0.508131 15 1 0 0.198553 1.095445 -1.501822 16 1 0 0.197858 -1.094254 -1.502103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073686 0.000000 3 C 1.324199 2.093542 0.000000 4 H 2.093548 2.439305 1.073686 0.000000 5 C 1.481207 2.214455 2.412623 3.403631 0.000000 6 H 2.158262 2.448204 3.336772 4.233564 1.080619 7 C 2.412592 3.403572 1.481187 2.214409 2.738810 8 H 3.336762 4.233538 2.158260 2.448188 3.815996 9 C 3.022776 3.925744 2.666249 3.416912 2.744682 10 C 2.666829 3.417765 3.023318 3.926564 1.826877 11 H 3.954663 4.919842 3.535526 4.292069 3.470956 12 H 2.945930 3.404533 3.440983 4.173189 2.360604 13 H 3.438450 4.169920 2.944012 3.402245 3.478671 14 H 3.535779 4.293091 3.954217 4.919766 2.356605 15 H 2.152324 3.013562 2.744514 3.797806 1.082207 16 H 2.744474 3.797832 2.152394 3.013738 2.677146 6 7 8 9 10 6 H 0.000000 7 C 3.815973 0.000000 8 H 4.890446 1.080619 0.000000 9 C 3.647209 1.826681 2.410492 0.000000 10 C 2.410577 2.744353 3.647109 1.531782 0.000000 11 H 4.347645 2.356482 2.703117 1.081837 2.190662 12 H 2.635906 3.479913 4.315533 2.195727 1.080329 13 H 4.313760 2.360502 2.636784 1.080327 2.195667 14 H 2.704076 3.469070 4.345783 2.190597 1.081834 15 H 1.768782 2.677606 3.720015 2.958880 2.323012 16 H 3.719668 1.082207 1.768795 2.322936 2.957317 11 12 13 14 15 11 H 0.000000 12 H 2.963502 0.000000 13 H 1.770375 2.385442 0.000000 14 H 2.368803 1.770364 2.964346 0.000000 15 H 3.406621 3.150172 3.892179 2.530443 0.000000 16 H 2.531390 3.891788 3.150350 3.402930 2.189699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5721154 4.0333312 2.5231166 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0164793417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000414 0.000000 -0.000296 Rot= 1.000000 0.000000 -0.000235 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676676223 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700667. 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= 5.25D-02 6.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-07 6.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.77D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 2.04D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003486234 -0.003091731 0.006487408 2 1 0.002814959 0.000773759 -0.003375710 3 6 -0.003482578 0.003096532 0.006503091 4 1 0.002813640 -0.000768328 -0.003372034 5 6 -0.052717640 -0.013563154 0.016527337 6 1 -0.003124437 -0.001069994 0.001518189 7 6 -0.052704524 0.013532706 0.016581730 8 1 -0.003122993 0.001067889 0.001523399 9 6 0.053480739 -0.017491354 -0.021343713 10 6 0.053508899 0.017512359 -0.021268102 11 1 0.000934320 0.000917944 0.000491227 12 1 0.001507754 -0.000944416 -0.000936299 13 1 0.001516585 0.000932813 -0.000945051 14 1 0.000945608 -0.000903596 0.000490476 15 1 0.000557801 0.001062606 0.000559359 16 1 0.000558102 -0.001064035 0.000558692 ------------------------------------------------------------------- Cartesian Forces: Max 0.053508899 RMS 0.017032796 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 = 0.000005441 at pt 33 Maximum DWI gradient std dev = 0.002084407 at pt 47 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 2.64642 # 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 1.271181 0.661211 0.314411 2 1 0 1.909825 1.222862 0.969664 3 6 0 1.271344 -0.661148 0.313980 4 1 0 1.910141 -1.223078 0.968844 5 6 0 0.204308 1.365088 -0.449509 6 1 0 0.247017 2.441142 -0.354127 7 6 0 0.204372 -1.364753 -0.450012 8 1 0 0.247444 -2.440870 -0.355505 9 6 0 -1.369508 -0.771558 0.156738 10 6 0 -1.370166 0.771145 0.155532 11 1 0 -2.122589 -1.182150 -0.503570 12 1 0 -1.494966 1.189619 1.144405 13 1 0 -1.492165 -1.188511 1.146518 14 1 0 -2.122445 1.179974 -0.506777 15 1 0 0.199883 1.099437 -1.499511 16 1 0 0.199190 -1.098253 -1.499795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073627 0.000000 3 C 1.322359 2.094535 0.000000 4 H 2.094540 2.445941 1.073627 0.000000 5 C 1.489039 2.223301 2.413942 3.408841 0.000000 6 H 2.159631 2.449807 3.334638 4.235887 1.081117 7 C 2.413908 3.408783 1.489017 2.223257 2.729841 8 H 3.334626 4.235861 2.159627 2.449792 3.807363 9 C 3.008476 3.923339 2.647832 3.408737 2.722074 10 C 2.648405 3.409575 3.009011 3.924134 1.788243 11 H 3.947753 4.920860 3.529676 4.293320 3.450478 12 H 2.935928 3.409434 3.430366 4.176923 2.336425 13 H 3.427821 4.173672 2.933975 3.407118 3.456327 14 H 3.529896 4.294289 3.947299 4.920759 2.334807 15 H 2.151752 3.005988 2.745258 3.796293 1.083095 16 H 2.745218 3.796324 2.151826 3.006179 2.677904 6 7 8 9 10 6 H 0.000000 7 C 3.807341 0.000000 8 H 4.882012 1.081117 0.000000 9 C 3.632571 1.788051 2.379817 0.000000 10 C 2.379900 2.721749 3.632473 1.542704 0.000000 11 H 4.331929 2.334730 2.687630 1.082462 2.194520 12 H 2.616564 3.457561 4.297228 2.199418 1.081001 13 H 4.295471 2.336281 2.617387 1.080999 2.199361 14 H 2.688530 3.448613 4.330100 2.194457 1.082458 15 H 1.764738 2.678376 3.720858 2.950724 2.304778 16 H 3.720504 1.083094 1.764752 2.304701 2.949175 11 12 13 14 15 11 H 0.000000 12 H 2.955506 0.000000 13 H 1.766427 2.378132 0.000000 14 H 2.362126 1.766415 2.956409 0.000000 15 H 3.404617 3.141805 3.885770 2.526898 0.000000 16 H 2.527877 3.885397 3.141942 3.400939 2.197690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910265 4.0886267 2.5429902 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6965503727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000457 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685691551 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700709. 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= 5.19D-02 6.56D-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= 2.58D-03 1.65D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 7.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 7.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 3.27D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004661210 -0.002129650 0.005722910 2 1 0.002607798 0.000772136 -0.003436844 3 6 -0.004657436 0.002134481 0.005737908 4 1 0.002606848 -0.000766869 -0.003433415 5 6 -0.048444746 -0.012584736 0.016252676 6 1 -0.003207129 -0.001010975 0.001617802 7 6 -0.048430083 0.012554289 0.016300207 8 1 -0.003205575 0.001008667 0.001622987 9 6 0.050351284 -0.014392209 -0.020210874 10 6 0.050381363 0.014413767 -0.020140346 11 1 0.001335976 0.000784442 0.000247750 12 1 0.001885539 -0.000897274 -0.000986530 13 1 0.001891571 0.000887180 -0.000994859 14 1 0.001345189 -0.000771186 0.000248356 15 1 0.000099842 0.000938790 0.000726448 16 1 0.000100769 -0.000940851 0.000725825 ------------------------------------------------------------------- Cartesian Forces: Max 0.050381363 RMS 0.015840095 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 = 0.000005108 at pt 29 Maximum DWI gradient std dev = 0.001924579 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 = 2.91106 # 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 1.269254 0.660531 0.316359 2 1 0 1.921010 1.226390 0.954773 3 6 0 1.269418 -0.660466 0.315934 4 1 0 1.921323 -1.226584 0.953967 5 6 0 0.187281 1.360660 -0.443583 6 1 0 0.232924 2.436905 -0.346868 7 6 0 0.187351 -1.360336 -0.444069 8 1 0 0.233358 -2.436644 -0.348224 9 6 0 -1.351564 -0.776296 0.149531 10 6 0 -1.352211 0.775891 0.148350 11 1 0 -2.116243 -1.179067 -0.503061 12 1 0 -1.486176 1.185825 1.140193 13 1 0 -1.483355 -1.184758 1.142270 14 1 0 -2.116061 1.176946 -0.506262 15 1 0 0.199544 1.103281 -1.496396 16 1 0 0.198856 -1.102107 -1.496682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073571 0.000000 3 C 1.320997 2.095928 0.000000 4 H 2.095934 2.452974 1.073571 0.000000 5 C 1.496114 2.231422 2.415126 3.413777 0.000000 6 H 2.160869 2.451377 3.332767 4.238397 1.081545 7 C 2.415092 3.413721 1.496092 2.231379 2.720996 8 H 3.332753 4.238371 2.160864 2.451362 3.798781 9 C 2.993491 3.920320 2.628812 3.400245 2.699335 10 C 2.629375 3.401065 2.994018 3.921090 1.749964 11 H 3.939183 4.920459 3.521704 4.292683 3.429282 12 H 2.923531 3.412469 3.417820 4.179168 2.310709 13 H 3.415271 4.175942 2.921553 3.410138 3.432944 14 H 3.521896 4.293601 3.938725 4.920335 2.311507 15 H 2.150904 2.997804 2.745901 3.794347 1.083886 16 H 2.745863 3.794384 2.150982 2.998010 2.678502 6 7 8 9 10 6 H 0.000000 7 C 3.798758 0.000000 8 H 4.873549 1.081546 0.000000 9 C 3.616859 1.749778 2.348721 0.000000 10 C 2.348800 2.699014 3.616766 1.552187 0.000000 11 H 4.314886 2.311468 2.669475 1.082975 2.197713 12 H 2.594583 3.434169 4.277202 2.202146 1.081548 13 H 4.275463 2.310532 2.595360 1.081546 2.202094 14 H 2.670325 3.427444 4.313093 2.197652 1.082972 15 H 1.760988 2.678983 3.721627 2.940717 2.284801 16 H 3.721268 1.083886 1.761004 2.284725 2.939186 11 12 13 14 15 11 H 0.000000 12 H 2.947878 0.000000 13 H 1.762866 2.370585 0.000000 14 H 2.356015 1.762853 2.948834 0.000000 15 H 3.399808 3.130506 3.876832 2.519487 0.000000 16 H 2.520493 3.876477 3.130612 3.396153 2.205388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6114879 4.1470911 2.5636709 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4504741377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000492 0.000000 -0.000364 Rot= 1.000000 0.000000 -0.000287 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.694020012 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700709. 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= 5.13D-02 6.71D-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= 2.58D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-05 8.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 9.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.52D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005605544 -0.001395352 0.004896933 2 1 0.002343807 0.000729008 -0.003414329 3 6 -0.005601631 0.001400289 0.004911034 4 1 0.002343204 -0.000723986 -0.003411188 5 6 -0.043175590 -0.011221468 0.015477424 6 1 -0.003159226 -0.000917094 0.001663421 7 6 -0.043159424 0.011191421 0.015517245 8 1 -0.003157591 0.000914652 0.001668504 9 6 0.046120255 -0.011184751 -0.018567114 10 6 0.046151691 0.011206422 -0.018503044 11 1 0.001597332 0.000658903 0.000048057 12 1 0.002089981 -0.000857073 -0.000979200 13 1 0.002093273 0.000848488 -0.000987004 14 1 0.001604583 -0.000646853 0.000049992 15 1 -0.000243251 0.000842680 0.000814952 16 1 -0.000241869 -0.000845287 0.000814316 ------------------------------------------------------------------- Cartesian Forces: Max 0.046151691 RMS 0.014326201 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 = 0.000005075 at pt 29 Maximum DWI gradient std dev = 0.001902479 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 = 3.17570 # 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 1.266767 0.660034 0.318177 2 1 0 1.932113 1.230045 0.938533 3 6 0 1.266933 -0.659967 0.317757 4 1 0 1.932424 -1.230214 0.937741 5 6 0 0.170660 1.356363 -0.437402 6 1 0 0.217778 2.432723 -0.338680 7 6 0 0.170737 -1.356051 -0.437874 8 1 0 0.218220 -2.432474 -0.340012 9 6 0 -1.333528 -0.780253 0.142274 10 6 0 -1.334162 0.779857 0.141117 11 1 0 -2.108221 -1.176192 -0.503323 12 1 0 -1.475799 1.181766 1.135646 13 1 0 -1.472967 -1.180737 1.137685 14 1 0 -2.108007 1.174125 -0.506511 15 1 0 0.197791 1.107189 -1.492632 16 1 0 0.197111 -1.106028 -1.492922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073517 0.000000 3 C 1.320002 2.097612 0.000000 4 H 2.097617 2.460259 1.073517 0.000000 5 C 1.502406 2.238721 2.416127 3.418364 0.000000 6 H 2.162005 2.452887 3.331121 4.241034 1.081904 7 C 2.416091 3.418309 1.502383 2.238681 2.712414 8 H 3.331107 4.241008 2.161998 2.452871 3.790387 9 C 2.977735 3.916598 2.609149 3.391412 2.676515 10 C 2.609701 3.392211 2.978253 3.917343 1.712172 11 H 3.929012 4.918661 3.511741 4.290268 3.407562 12 H 2.908974 3.413949 3.403454 4.180047 2.283810 13 H 3.400908 4.176853 2.906980 3.411614 3.408707 14 H 3.511909 4.291136 3.928553 4.918515 2.286987 15 H 2.149811 2.988902 2.746528 3.791981 1.084589 16 H 2.746492 3.792024 2.149895 2.989123 2.679215 6 7 8 9 10 6 H 0.000000 7 C 3.790365 0.000000 8 H 4.865197 1.081905 0.000000 9 C 3.600150 1.711995 2.317403 0.000000 10 C 2.317475 2.676202 3.600062 1.560110 0.000000 11 H 4.296702 2.286981 2.649009 1.083380 2.200136 12 H 2.570357 3.409920 4.255584 2.203757 1.081979 13 H 4.253865 2.283612 2.571098 1.081977 2.203711 14 H 2.649814 3.405757 4.294952 2.200076 1.083377 15 H 1.757568 2.679702 3.722656 2.929214 2.263441 16 H 3.722293 1.084589 1.757585 2.263371 2.927703 11 12 13 14 15 11 H 0.000000 12 H 2.940432 0.000000 13 H 1.759681 2.362505 0.000000 14 H 2.350319 1.759667 2.941434 0.000000 15 H 3.392676 3.116779 3.865825 2.508709 0.000000 16 H 2.509738 3.865488 3.116862 3.389052 2.213218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6334380 4.2087911 2.5851660 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2778784926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000521 0.000000 -0.000403 Rot= 1.000000 0.000000 -0.000314 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.701484670 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700667. 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= 5.09D-02 6.72D-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= 2.59D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-12 3.67D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006255006 -0.000849305 0.004022020 2 1 0.002032479 0.000643969 -0.003298097 3 6 -0.006250869 0.000854407 0.004034901 4 1 0.002032211 -0.000639284 -0.003295276 5 6 -0.036956166 -0.009463665 0.014171692 6 1 -0.002972747 -0.000789609 0.001653758 7 6 -0.036938766 0.009434529 0.014203244 8 1 -0.002971062 0.000787102 0.001658647 9 6 0.040756759 -0.007965864 -0.016415471 10 6 0.040788785 0.007987117 -0.016359004 11 1 0.001704062 0.000551238 -0.000096982 12 1 0.002114610 -0.000824008 -0.000916152 13 1 0.002115380 0.000816867 -0.000923316 14 1 0.001709536 -0.000540457 -0.000093858 15 1 -0.000455432 0.000780579 0.000827300 16 1 -0.000453774 -0.000783614 0.000826594 ------------------------------------------------------------------- Cartesian Forces: Max 0.040788785 RMS 0.012491075 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 = 0.000005263 at pt 19 Maximum DWI gradient std dev = 0.002064006 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 3.44034 # 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 1.263642 0.659679 0.319854 2 1 0 1.943198 1.233742 0.920668 3 6 0 1.263809 -0.659609 0.319440 4 1 0 1.943508 -1.233885 0.919890 5 6 0 0.154537 1.352305 -0.430974 6 1 0 0.201646 2.428689 -0.329368 7 6 0 0.154622 -1.352007 -0.431433 8 1 0 0.202098 -2.428454 -0.330673 9 6 0 -1.315411 -0.783327 0.134987 10 6 0 -1.316030 0.782942 0.133856 11 1 0 -2.098716 -1.173391 -0.504266 12 1 0 -1.464092 1.177226 1.130850 13 1 0 -1.461262 -1.176233 1.132850 14 1 0 -2.098474 1.171382 -0.507433 15 1 0 0.194928 1.111493 -1.488362 16 1 0 0.194257 -1.110350 -1.488656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073463 0.000000 3 C 1.319288 2.099481 0.000000 4 H 2.099486 2.467626 1.073463 0.000000 5 C 1.507842 2.245062 2.416900 3.422518 0.000000 6 H 2.163035 2.454280 3.329674 4.243721 1.082194 7 C 2.416865 3.422466 1.507820 2.245025 2.704312 8 H 3.329658 4.243696 2.163028 2.454264 3.782389 9 C 2.961073 3.912083 2.588765 3.382252 2.653674 10 C 2.589304 3.383025 2.961581 3.912803 1.675044 11 H 3.917239 4.915464 3.499862 4.286193 3.385507 12 H 2.892422 3.414235 3.387299 4.179677 2.256083 13 H 3.384765 4.176524 2.890423 3.411910 3.383764 14 H 3.500009 4.287012 3.916783 4.915300 2.261556 15 H 2.148471 2.979063 2.747263 3.789195 1.085214 16 H 2.747233 3.789248 2.148562 2.979300 2.680473 6 7 8 9 10 6 H 0.000000 7 C 3.782366 0.000000 8 H 4.857143 1.082194 0.000000 9 C 3.582477 1.674881 2.286070 0.000000 10 C 2.286132 2.653371 3.582397 1.566270 0.000000 11 H 4.277526 2.261579 2.626607 1.083679 2.201598 12 H 2.544225 3.384965 4.232395 2.204001 1.082303 13 H 4.230698 2.255872 2.544940 1.082301 2.203962 14 H 2.627371 3.383742 4.275827 2.201540 1.083677 15 H 1.754513 2.680962 3.724449 2.916630 2.241100 16 H 3.724083 1.085214 1.754533 2.241040 2.915144 11 12 13 14 15 11 H 0.000000 12 H 2.932874 0.000000 13 H 1.756844 2.353462 0.000000 14 H 2.344774 1.756829 2.933916 0.000000 15 H 3.383776 3.101119 3.853233 2.495095 0.000000 16 H 2.496141 3.852913 3.101189 3.380194 2.221843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6567754 4.2739044 2.6074929 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1789651544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000550 0.000000 -0.000443 Rot= 1.000000 0.000000 -0.000343 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.707899730 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700815. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 6.37D-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= 2.59D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-12 3.30D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006529405 -0.000450975 0.003101286 2 1 0.001679080 0.000515637 -0.003072393 3 6 -0.006524930 0.000456245 0.003112528 4 1 0.001679130 -0.000511380 -0.003069936 5 6 -0.029802909 -0.007292497 0.012308004 6 1 -0.002640952 -0.000629050 0.001587266 7 6 -0.029784930 0.007264984 0.012331061 8 1 -0.002639265 0.000626571 0.001591850 9 6 0.034187001 -0.004826976 -0.013753289 10 6 0.034218461 0.004847099 -0.013705321 11 1 0.001647161 0.000465076 -0.000181693 12 1 0.001960986 -0.000790653 -0.000800161 13 1 0.001959599 0.000784865 -0.000806560 14 1 0.001651081 -0.000455620 -0.000177624 15 1 -0.000530936 0.000754566 0.000767896 16 1 -0.000529171 -0.000757892 0.000767085 ------------------------------------------------------------------- Cartesian Forces: Max 0.034218461 RMS 0.010324991 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 = 0.000005602 at pt 19 Maximum DWI gradient std dev = 0.002514910 at pt 72 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 3.70497 # 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 1.259730 0.659431 0.321360 2 1 0 1.954425 1.237352 0.900683 3 6 0 1.259900 -0.659358 0.320952 4 1 0 1.954735 -1.237466 0.899920 5 6 0 0.139072 1.348691 -0.424283 6 1 0 0.184552 2.424962 -0.318496 7 6 0 0.139168 -1.348409 -0.424730 8 1 0 0.185015 -2.424745 -0.319769 9 6 0 -1.297240 -0.785331 0.127687 10 6 0 -1.297840 0.784957 0.126582 11 1 0 -2.087912 -1.170453 -0.505792 12 1 0 -1.451285 1.171884 1.125889 13 1 0 -1.448471 -1.170927 1.127845 14 1 0 -2.087646 1.168506 -0.508928 15 1 0 0.191327 1.116781 -1.483713 16 1 0 0.190669 -1.115663 -1.484014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073410 0.000000 3 C 1.318789 2.101419 0.000000 4 H 2.101424 2.474818 1.073410 0.000000 5 C 1.512263 2.250209 2.417415 3.426129 0.000000 6 H 2.163915 2.455456 3.328409 4.246348 1.082413 7 C 2.417381 3.426082 1.512242 2.250176 2.697100 8 H 3.328393 4.246324 2.163907 2.455439 3.775163 9 C 2.943287 3.906672 2.567525 3.372849 2.630915 10 C 2.568046 3.373591 2.943784 3.907364 1.638891 11 H 3.903763 4.910823 3.486054 4.280597 3.363360 12 H 2.873931 3.413776 3.369258 4.178158 2.227898 13 H 3.366746 4.175057 2.871942 3.411479 3.358254 14 H 3.486182 4.281364 3.903313 4.910642 2.235599 15 H 2.146845 2.967894 2.748334 3.786000 1.085774 16 H 2.748313 3.786065 2.146945 2.968149 2.683045 6 7 8 9 10 6 H 0.000000 7 C 3.775139 0.000000 8 H 4.849708 1.082413 0.000000 9 C 3.563814 1.638746 2.254989 0.000000 10 C 2.255038 2.630625 3.563745 1.570288 0.000000 11 H 4.257486 2.235648 2.602701 1.083872 2.201758 12 H 2.516429 3.359440 4.207511 2.202459 1.082530 13 H 4.205839 2.227686 2.517126 1.082529 2.202430 14 H 2.603426 3.361644 4.255846 2.201704 1.083871 15 H 1.751889 2.683529 3.727897 2.903528 2.218283 16 H 3.727532 1.085774 1.751912 2.218236 2.902074 11 12 13 14 15 11 H 0.000000 12 H 2.924760 0.000000 13 H 1.754324 2.342813 0.000000 14 H 2.338961 1.754307 2.925836 0.000000 15 H 3.373826 3.084029 3.839633 2.479234 0.000000 16 H 2.480292 3.839332 3.084094 3.370302 2.232444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6812756 4.3427811 2.6306561 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1540981720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000585 0.000000 -0.000483 Rot= 1.000000 0.000000 -0.000378 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.713070688 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0027 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700815. 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= 5.02D-02 4.84D-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= 2.60D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-12 3.28D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006304899 -0.000164465 0.002130266 2 1 0.001283232 0.000340418 -0.002710760 3 6 -0.006300017 0.000169840 0.002139344 4 1 0.001283584 -0.000336706 -0.002708721 5 6 -0.021761234 -0.004696861 0.009872080 6 1 -0.002155965 -0.000436663 0.001459824 7 6 -0.021743978 0.004672042 0.009886904 8 1 -0.002154366 0.000434340 0.001463974 9 6 0.026329656 -0.001908188 -0.010588704 10 6 0.026358706 0.001926179 -0.010549811 11 1 0.001420045 0.000396519 -0.000204017 12 1 0.001634112 -0.000739985 -0.000635277 13 1 0.001631101 0.000735464 -0.000640773 14 1 0.001422635 -0.000388489 -0.000199356 15 1 -0.000472171 0.000762836 0.000642966 16 1 -0.000470441 -0.000766283 0.000642061 ------------------------------------------------------------------- Cartesian Forces: Max 0.026358706 RMS 0.007825065 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 = 0.000005962 at pt 19 Maximum DWI gradient std dev = 0.003545581 at pt 72 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 3.96956 # 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 1.254756 0.659266 0.322593 2 1 0 1.966135 1.240593 0.877674 3 6 0 1.254931 -0.659189 0.322192 4 1 0 1.966450 -1.240673 0.876928 5 6 0 0.124611 1.345998 -0.417259 6 1 0 0.166504 2.421908 -0.305013 7 6 0 0.124720 -1.345734 -0.417696 8 1 0 0.166982 -2.421713 -0.306248 9 6 0 -1.279121 -0.785892 0.120387 10 6 0 -1.279699 0.785532 0.119310 11 1 0 -2.076042 -1.167029 -0.507792 12 1 0 -1.437623 1.165212 1.120844 13 1 0 -1.434842 -1.164292 1.122749 14 1 0 -2.075756 1.165152 -0.510881 15 1 0 0.187558 1.124346 -1.478824 16 1 0 0.186916 -1.123260 -1.479135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073367 0.000000 3 C 1.318454 2.103222 0.000000 4 H 2.103227 2.481266 1.073367 0.000000 5 C 1.515325 2.253702 2.417681 3.429017 0.000000 6 H 2.164507 2.456202 3.327344 4.248681 1.082561 7 C 2.417650 3.428976 1.515307 2.253676 2.691732 8 H 3.327330 4.248659 2.164500 2.456185 3.769584 9 C 2.924021 3.900232 2.545230 3.363467 2.608540 10 C 2.545728 3.364170 2.924504 3.900894 1.604405 11 H 3.888330 4.904626 3.470181 4.273712 3.341612 12 H 2.853436 3.413266 3.349049 4.175583 2.199777 13 H 3.346574 4.172551 2.851474 3.411019 3.332427 14 H 3.470289 4.274419 3.887891 4.904430 2.209770 15 H 2.144835 2.954646 2.750262 3.782505 1.086284 16 H 2.750255 3.782588 2.144946 2.954921 2.688624 6 7 8 9 10 6 H 0.000000 7 C 3.769559 0.000000 8 H 4.843622 1.082561 0.000000 9 C 3.544119 1.604284 2.224667 0.000000 10 C 2.224698 2.608268 3.544066 1.571424 0.000000 11 H 4.236815 2.209843 2.577986 1.083955 2.199980 12 H 2.487082 3.333598 4.180596 2.198373 1.082667 13 H 4.178953 2.199575 2.487767 1.082666 2.198357 14 H 2.578671 3.339959 4.235251 2.199932 1.083955 15 H 1.749841 2.689096 3.734956 2.890957 2.195831 16 H 3.734595 1.086284 1.749869 2.195803 2.889545 11 12 13 14 15 11 H 0.000000 12 H 2.915370 0.000000 13 H 1.752087 2.329507 0.000000 14 H 2.332183 1.752067 2.916475 0.000000 15 H 3.364103 3.066131 3.825995 2.461944 0.000000 16 H 2.463006 3.825718 3.066200 3.360659 2.247607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7062165 4.4159677 2.6544889 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1993219422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000639 0.000000 -0.000517 Rot= 1.000000 0.000000 -0.000422 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724480. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.716808439 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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=4700910. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 5.58D-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= 2.60D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 4.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-12 3.14D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005357134 0.000040180 0.001101538 2 1 0.000835361 0.000112691 -0.002167074 3 6 -0.005352000 -0.000034903 0.001107848 4 1 0.000835971 -0.000109699 -0.002165532 5 6 -0.013056952 -0.001728155 0.006901709 6 1 -0.001509857 -0.000220236 0.001260545 7 6 -0.013042657 0.001707713 0.006909412 8 1 -0.001508515 0.000218283 0.001264098 9 6 0.017198784 0.000477759 -0.006989789 10 6 0.017222478 -0.000463350 -0.006960106 11 1 0.001020311 0.000329931 -0.000166471 12 1 0.001141140 -0.000639854 -0.000429821 13 1 0.001137260 0.000636547 -0.000434245 14 1 0.001021767 -0.000323562 -0.000161710 15 1 -0.000293771 0.000796320 0.000465241 16 1 -0.000292184 -0.000799664 0.000464357 ------------------------------------------------------------------- Cartesian Forces: Max 0.017222478 RMS 0.005038335 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 = 0.000006011 at pt 28 Maximum DWI gradient std dev = 0.006128121 at pt 73 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 = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 4.23397 # 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 1.248245 0.659155 0.323127 2 1 0 1.979056 1.242529 0.850100 3 6 0 1.248426 -0.659071 0.322732 4 1 0 1.979381 -1.242566 0.849371 5 6 0 0.112135 1.345737 -0.409629 6 1 0 0.147884 2.420695 -0.285773 7 6 0 0.112262 -1.345499 -0.410059 8 1 0 0.148381 -2.420531 -0.286955 9 6 0 -1.261645 -0.784311 0.113102 10 6 0 -1.262196 0.783968 0.112061 11 1 0 -2.063759 -1.162521 -0.510150 12 1 0 -1.423841 1.156301 1.115819 13 1 0 -1.421125 -1.155425 1.117657 14 1 0 -2.063456 1.160733 -0.513163 15 1 0 0.184877 1.138076 -1.473904 16 1 0 0.184259 -1.137042 -1.474230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073364 0.000000 3 C 1.318226 2.104286 0.000000 4 H 2.104290 2.485095 1.073364 0.000000 5 C 1.516269 2.254543 2.418009 3.430890 0.000000 6 H 2.164389 2.455907 3.326625 4.249991 1.082660 7 C 2.417986 3.430861 1.516257 2.254528 2.691236 8 H 3.326614 4.249973 2.164384 2.455891 3.768440 9 C 2.902973 3.892736 2.521922 3.355047 2.587977 10 C 2.522387 3.355695 2.903440 3.893364 1.573700 11 H 3.870688 4.896825 3.452206 4.266344 3.322045 12 H 2.831176 3.414344 3.326496 4.172227 2.173039 13 H 3.324081 4.169293 2.829272 3.412186 3.307462 14 H 3.452292 4.266975 3.870268 4.896619 2.185896 15 H 2.142296 2.937853 2.754773 3.779591 1.086782 16 H 2.754792 3.779704 2.142424 2.938149 2.702364 6 7 8 9 10 6 H 0.000000 7 C 3.768413 0.000000 8 H 4.841226 1.082660 0.000000 9 C 3.523910 1.573611 2.196687 0.000000 10 C 2.196696 2.587734 3.523883 1.568279 0.000000 11 H 4.216770 2.185993 2.554598 1.083916 2.195101 12 H 2.456313 3.308612 4.151311 2.190371 1.082724 13 H 4.149704 2.172860 2.456986 1.082723 2.190371 14 H 2.555237 3.320478 4.215311 2.195064 1.083917 15 H 1.748753 2.702810 3.751514 2.882115 2.175936 16 H 3.751166 1.086783 1.748786 2.175933 2.880769 11 12 13 14 15 11 H 0.000000 12 H 2.903482 0.000000 13 H 1.750081 2.311729 0.000000 14 H 2.323256 1.750059 2.904609 0.000000 15 H 3.358263 3.048765 3.815177 2.445105 0.000000 16 H 2.446158 3.814939 3.048848 3.354944 2.275118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7281452 4.4933701 2.6774818 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2700898383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000732 0.000000 -0.000485 Rot= 1.000000 0.000000 -0.000476 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.718990015 A.U. after 9 cycles NFock= 9 Conv=0.95D-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=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 5.10D-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= 2.61D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 9.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003253881 0.000189100 0.000039308 2 1 0.000315424 -0.000159148 -0.001369502 3 6 -0.003249379 -0.000184505 0.000042431 4 1 0.000316130 0.000161119 -0.001368555 5 6 -0.004626880 0.001262525 0.003648420 6 1 -0.000722480 -0.000022820 0.000959439 7 6 -0.004618500 -0.001276029 0.003651679 8 1 -0.000721705 0.000021679 0.000962171 9 6 0.007343274 0.001526426 -0.003274028 10 6 0.007357454 -0.001517520 -0.003253212 11 1 0.000477729 0.000224395 -0.000090236 12 1 0.000507389 -0.000431298 -0.000209611 13 1 0.000503727 0.000429171 -0.000212711 14 1 0.000478198 -0.000220193 -0.000086036 15 1 -0.000053934 0.000816659 0.000280463 16 1 -0.000052564 -0.000819561 0.000279981 ------------------------------------------------------------------- Cartesian Forces: Max 0.007357454 RMS 0.002225560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004721 at pt 28 Maximum DWI gradient std dev = 0.014834723 at pt 37 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 = 0.26321 NET REACTION COORDINATE UP TO THIS POINT = 4.49718 # 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 1.241679 0.659065 0.320609 2 1 0 1.993163 1.239653 0.820824 3 6 0 1.241873 -0.658967 0.320224 4 1 0 1.993510 -1.239632 0.820118 5 6 0 0.105355 1.353787 -0.400374 6 1 0 0.133629 2.426004 -0.251033 7 6 0 0.105503 -1.353582 -0.400790 8 1 0 0.134148 -2.425883 -0.252116 9 6 0 -1.249779 -0.781133 0.106204 10 6 0 -1.250295 0.780811 0.105225 11 1 0 -2.054871 -1.157555 -0.514034 12 1 0 -1.416668 1.145827 1.110936 13 1 0 -1.414089 -1.145021 1.112662 14 1 0 -2.054567 1.155896 -0.516886 15 1 0 0.186192 1.171438 -1.469268 16 1 0 0.185628 -1.170505 -1.469616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073324 0.000000 3 C 1.318033 2.102331 0.000000 4 H 2.102334 2.479285 1.073324 0.000000 5 C 1.514493 2.251260 2.421180 3.432281 0.000000 6 H 2.162550 2.452381 3.327399 4.247753 1.082936 7 C 2.421170 3.432269 1.514493 2.251261 2.707369 8 H 3.327394 4.247740 2.162550 2.452368 3.782687 9 C 2.885742 3.887278 2.503809 3.352435 2.578932 10 C 2.504226 3.353004 2.886189 3.887870 1.556187 11 H 3.855384 4.890300 3.437018 4.263342 3.314564 12 H 2.815735 3.423436 3.309131 4.171846 2.154961 13 H 3.306838 4.169077 2.813954 3.421442 3.292723 14 H 3.437074 4.263871 3.854996 4.890098 2.172095 15 H 2.140150 2.917931 2.768958 3.784303 1.087346 16 H 2.769021 3.784463 2.140292 2.918236 2.742585 6 7 8 9 10 6 H 0.000000 7 C 3.782656 0.000000 8 H 4.851888 1.082938 0.000000 9 C 3.511006 1.556127 2.179186 0.000000 10 C 2.179180 2.578735 3.511020 1.561944 0.000000 11 H 4.207208 2.172203 2.543435 1.083772 2.188170 12 H 2.428422 3.293838 4.125537 2.179567 1.082761 13 H 4.123992 2.154808 2.429046 1.082761 2.179584 14 H 2.544023 3.313134 4.205914 2.188151 1.083773 15 H 1.749513 2.742970 3.798012 2.890788 2.166821 16 H 3.797700 1.087348 1.749552 2.166844 2.889574 11 12 13 14 15 11 H 0.000000 12 H 2.890225 0.000000 13 H 1.748399 2.290849 0.000000 14 H 2.313453 1.748377 2.891341 0.000000 15 H 3.370318 3.037642 3.820111 2.434804 0.000000 16 H 2.435804 3.819947 3.037747 3.367240 2.341943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7256373 4.5576047 2.6859837 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.9180966204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000711 -0.000001 0.000020 Rot= 1.000000 0.000000 -0.000385 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.719844841 A.U. after 10 cycles NFock= 10 Conv=0.21D-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=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 5.24D-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= 2.61D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 9.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 4.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274180 0.000235944 -0.000679767 2 1 -0.000077410 -0.000261236 -0.000473786 3 6 -0.000272646 -0.000233365 -0.000677842 4 1 -0.000077176 0.000262003 -0.000473310 5 6 -0.000154629 0.002364008 0.001386063 6 1 -0.000109964 -0.000091134 0.000513597 7 6 -0.000151658 -0.002369477 0.001388579 8 1 -0.000109948 0.000091906 0.000515099 9 6 0.000559437 0.000292253 -0.000899292 10 6 0.000563889 -0.000289411 -0.000886446 11 1 0.000062123 0.000050056 -0.000079873 12 1 -0.000037148 -0.000120524 -0.000083003 13 1 -0.000039580 0.000119339 -0.000084671 14 1 0.000061914 -0.000048337 -0.000076832 15 1 0.000027947 0.000660248 0.000305196 16 1 0.000029028 -0.000662274 0.000306288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369477 RMS 0.000661061 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 = 0.000000700 at pt 32 Maximum DWI gradient std dev = 0.053667030 at pt 38 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 = 0.25020 NET REACTION COORDINATE UP TO THIS POINT = 4.74738 # 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 1.242298 0.659033 0.314213 2 1 0 2.006233 1.234092 0.801388 3 6 0 1.242494 -0.658918 0.313855 4 1 0 2.006587 -1.234018 0.800733 5 6 0 0.104254 1.367124 -0.389317 6 1 0 0.129202 2.435000 -0.209384 7 6 0 0.104424 -1.366945 -0.389703 8 1 0 0.129733 -2.434913 -0.210357 9 6 0 -1.249605 -0.780844 0.100435 10 6 0 -1.250086 0.780536 0.099546 11 1 0 -2.051514 -1.156028 -0.524595 12 1 0 -1.427483 1.140865 1.105168 13 1 0 -1.425111 -1.140164 1.106752 14 1 0 -2.051233 1.154498 -0.527191 15 1 0 0.188388 1.215294 -1.462975 16 1 0 0.187910 -1.214462 -1.463323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073140 0.000000 3 C 1.317951 2.098684 0.000000 4 H 2.098685 2.468110 1.073139 0.000000 5 C 1.513767 2.247888 2.427938 3.435262 0.000000 6 H 2.160369 2.446852 3.329493 4.243418 1.083216 7 C 2.427930 3.435254 1.513770 2.247895 2.734069 8 H 3.329487 4.243405 2.160369 2.446842 3.806332 9 C 2.885919 3.892530 2.504191 3.361334 2.585838 10 C 2.504561 3.361832 2.886331 3.893072 1.554770 11 H 3.853212 4.892465 3.435201 4.269749 3.321435 12 H 2.825863 3.448388 3.315746 4.186357 2.151952 13 H 3.313654 4.183834 2.824252 3.446594 3.296009 14 H 3.435228 4.270185 3.852852 4.892268 2.170332 15 H 2.139755 2.903834 2.789433 3.798598 1.087600 16 H 2.789508 3.798767 2.139892 2.904120 2.797334 6 7 8 9 10 6 H 0.000000 7 C 3.806299 0.000000 8 H 4.869913 1.083219 0.000000 9 C 3.512656 1.554717 2.176031 0.000000 10 C 2.176034 2.585679 3.512699 1.561380 0.000000 11 H 4.213118 2.170427 2.547966 1.083736 2.186805 12 H 2.413732 3.297042 4.116032 2.175797 1.082859 13 H 4.114596 2.151810 2.414269 1.082860 2.175819 14 H 2.548525 3.320156 4.211991 2.186795 1.083735 15 H 1.750050 2.797663 3.859599 2.914901 2.167878 16 H 3.859324 1.087603 1.750088 2.167906 2.913831 11 12 13 14 15 11 H 0.000000 12 H 2.884659 0.000000 13 H 1.747549 2.281030 0.000000 14 H 2.310528 1.747525 2.885702 0.000000 15 H 3.394243 3.035118 3.841232 2.428022 0.000000 16 H 2.428919 3.841121 3.035234 3.391472 2.429757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6981274 4.5707724 2.6681395 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.7002382676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000135 -0.000001 0.000504 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.720188622 A.U. after 9 cycles NFock= 9 Conv=0.79D-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=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 5.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-05 7.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 9.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-12 3.14D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255395 0.000111983 -0.000537471 2 1 0.000011653 -0.000081896 -0.000196034 3 6 0.000255018 -0.000110454 -0.000534524 4 1 0.000011594 0.000082182 -0.000195522 5 6 -0.000036687 0.001148057 0.000766988 6 1 -0.000027257 -0.000258139 0.000218023 7 6 -0.000035094 -0.001150630 0.000768613 8 1 -0.000027391 0.000259565 0.000218627 9 6 -0.000136238 -0.000069848 -0.000462344 10 6 -0.000132758 0.000069805 -0.000454536 11 1 0.000031867 0.000013231 -0.000078807 12 1 -0.000091771 -0.000034651 -0.000093650 13 1 -0.000093357 0.000034154 -0.000095566 14 1 0.000030996 -0.000012210 -0.000077242 15 1 -0.000008363 0.000368266 0.000375869 16 1 -0.000007607 -0.000369415 0.000377578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150630 RMS 0.000352038 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 = 0.000001083 at pt 47 Maximum DWI gradient std dev = 0.098673618 at pt 49 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 5.00838 # 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 1.246029 0.658971 0.307105 2 1 0 2.022520 1.229997 0.779326 3 6 0 1.246214 -0.658831 0.306803 4 1 0 2.022855 -1.229857 0.778774 5 6 0 0.103153 1.378269 -0.376630 6 1 0 0.125595 2.441165 -0.168452 7 6 0 0.103348 -1.378113 -0.376970 8 1 0 0.126139 -2.441105 -0.169308 9 6 0 -1.252283 -0.780891 0.094291 10 6 0 -1.252713 0.780587 0.093525 11 1 0 -2.047654 -1.154948 -0.539759 12 1 0 -1.445053 1.137743 1.097628 13 1 0 -1.442984 -1.137198 1.099013 14 1 0 -2.047417 1.153575 -0.541986 15 1 0 0.189718 1.256098 -1.453955 16 1 0 0.189360 -1.255361 -1.454276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073313 0.000000 3 C 1.317801 2.096092 0.000000 4 H 2.096092 2.459855 1.073312 0.000000 5 C 1.513621 2.245481 2.433813 3.438392 0.000000 6 H 2.158181 2.442035 3.330410 4.239486 1.083323 7 C 2.433801 3.438383 1.513623 2.245492 2.756382 8 H 3.330404 4.239476 2.158182 2.442031 3.825066 9 C 2.891375 3.903495 2.510487 3.375887 2.592479 10 C 2.510801 3.376306 2.891721 3.903947 1.554556 11 H 3.854325 4.898393 3.436912 4.279390 3.327126 12 H 2.845360 3.483373 3.331066 4.211127 2.151333 13 H 3.329283 4.208982 2.843979 3.481836 3.300854 14 H 3.436913 4.279730 3.853993 4.898190 2.168589 15 H 2.138618 2.889184 2.807740 3.811226 1.087680 16 H 2.807789 3.811359 2.138735 2.889441 2.846885 6 7 8 9 10 6 H 0.000000 7 C 3.825031 0.000000 8 H 4.882270 1.083326 0.000000 9 C 3.514147 1.554508 2.173900 0.000000 10 C 2.173910 2.592345 3.514202 1.561478 0.000000 11 H 4.218164 2.168665 2.552804 1.083768 2.186155 12 H 2.401834 3.301745 4.108762 2.173707 1.082949 13 H 4.107504 2.151211 2.402282 1.082953 2.173731 14 H 2.553310 3.326028 4.217222 2.186149 1.083765 15 H 1.749575 2.847178 3.914546 2.936964 2.168274 16 H 3.914295 1.087683 1.749609 2.168297 2.936042 11 12 13 14 15 11 H 0.000000 12 H 2.881075 0.000000 13 H 1.746858 2.274942 0.000000 14 H 2.308524 1.746833 2.881988 0.000000 15 H 3.413902 3.032666 3.861505 2.418051 0.000000 16 H 2.418812 3.861407 3.032786 3.411512 2.511458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6789922 4.5685103 2.6467054 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.3916313779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo irc.chk" B after Tr= 0.000005 -0.000001 0.000230 Rot= 1.000000 -0.000001 0.000103 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.720349743 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4700929. 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= 5.01D-02 5.72D-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= 2.64D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-05 7.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 9.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130519 0.000109385 -0.000174533 2 1 -0.000075482 -0.000060466 -0.000114399 3 6 0.000130203 -0.000108217 -0.000173017 4 1 -0.000075265 0.000060248 -0.000113943 5 6 0.000016274 0.000413110 0.000159161 6 1 -0.000008064 -0.000260042 0.000039495 7 6 0.000016460 -0.000414553 0.000159828 8 1 -0.000008265 0.000261372 0.000039747 9 6 -0.000067516 -0.000077156 -0.000136164 10 6 -0.000064912 0.000075814 -0.000132367 11 1 0.000039642 0.000015305 -0.000001883 12 1 -0.000021780 -0.000023489 -0.000094202 13 1 -0.000022467 0.000023755 -0.000096964 14 1 0.000037865 -0.000014357 -0.000001911 15 1 -0.000013810 0.000154316 0.000319771 16 1 -0.000013403 -0.000155026 0.000321383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414553 RMS 0.000146489 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 = 0.000000906 at pt 57 Maximum DWI gradient std dev = 0.208377894 at pt 143 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 = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 5.27283 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.603208 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00097 0.26469 3 -0.00407 0.52932 4 -0.00933 0.79397 5 -0.01643 1.05863 6 -0.02491 1.32328 7 -0.03427 1.58791 8 -0.04411 1.85254 9 -0.05408 2.11717 10 -0.06394 2.38179 11 -0.07347 2.64642 12 -0.08248 2.91106 13 -0.09081 3.17570 14 -0.09828 3.44034 15 -0.10469 3.70497 16 -0.10986 3.96956 17 -0.11360 4.23397 18 -0.11578 4.49718 19 -0.11662 4.74738 20 -0.11698 5.00838 21 -0.11714 5.27283 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246029 0.658971 0.307105 2 1 0 2.022520 1.229997 0.779326 3 6 0 1.246214 -0.658831 0.306803 4 1 0 2.022855 -1.229857 0.778774 5 6 0 0.103153 1.378269 -0.376630 6 1 0 0.125595 2.441165 -0.168452 7 6 0 0.103348 -1.378113 -0.376970 8 1 0 0.126139 -2.441105 -0.169308 9 6 0 -1.252283 -0.780891 0.094291 10 6 0 -1.252713 0.780587 0.093525 11 1 0 -2.047654 -1.154948 -0.539759 12 1 0 -1.445053 1.137743 1.097628 13 1 0 -1.442984 -1.137198 1.099013 14 1 0 -2.047417 1.153575 -0.541986 15 1 0 0.189718 1.256098 -1.453955 16 1 0 0.189360 -1.255361 -1.454276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073313 0.000000 3 C 1.317801 2.096092 0.000000 4 H 2.096092 2.459855 1.073312 0.000000 5 C 1.513621 2.245481 2.433813 3.438392 0.000000 6 H 2.158181 2.442035 3.330410 4.239486 1.083323 7 C 2.433801 3.438383 1.513623 2.245492 2.756382 8 H 3.330404 4.239476 2.158182 2.442031 3.825066 9 C 2.891375 3.903495 2.510487 3.375887 2.592479 10 C 2.510801 3.376306 2.891721 3.903947 1.554556 11 H 3.854325 4.898393 3.436912 4.279390 3.327126 12 H 2.845360 3.483373 3.331066 4.211127 2.151333 13 H 3.329283 4.208982 2.843979 3.481836 3.300854 14 H 3.436913 4.279730 3.853993 4.898190 2.168589 15 H 2.138618 2.889184 2.807740 3.811226 1.087680 16 H 2.807789 3.811359 2.138735 2.889441 2.846885 6 7 8 9 10 6 H 0.000000 7 C 3.825031 0.000000 8 H 4.882270 1.083326 0.000000 9 C 3.514147 1.554508 2.173900 0.000000 10 C 2.173910 2.592345 3.514202 1.561478 0.000000 11 H 4.218164 2.168665 2.552804 1.083768 2.186155 12 H 2.401834 3.301745 4.108762 2.173707 1.082949 13 H 4.107504 2.151211 2.402282 1.082953 2.173731 14 H 2.553310 3.326028 4.217222 2.186149 1.083765 15 H 1.749575 2.847178 3.914546 2.936964 2.168274 16 H 3.914295 1.087683 1.749609 2.168297 2.936042 11 12 13 14 15 11 H 0.000000 12 H 2.881075 0.000000 13 H 1.746858 2.274942 0.000000 14 H 2.308524 1.746833 2.881988 0.000000 15 H 3.413902 3.032666 3.861505 2.418051 0.000000 16 H 2.418812 3.861407 3.032786 3.411512 2.511458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6789922 4.5685103 2.6467054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16110 -11.16055 -11.15955 -11.15923 -11.15822 Alpha occ. eigenvalues -- -11.15821 -1.11977 -1.00390 -0.99584 -0.85204 Alpha occ. eigenvalues -- -0.80861 -0.69177 -0.67542 -0.64453 -0.55515 Alpha occ. eigenvalues -- -0.55344 -0.54945 -0.52528 -0.52316 -0.45394 Alpha occ. eigenvalues -- -0.44671 -0.42769 -0.34245 Alpha virt. eigenvalues -- 0.19171 0.25962 0.28566 0.30445 0.32526 Alpha virt. eigenvalues -- 0.33845 0.35558 0.36833 0.38581 0.39918 Alpha virt. eigenvalues -- 0.39964 0.41490 0.43863 0.44370 0.52228 Alpha virt. eigenvalues -- 0.59040 0.64213 0.87997 0.91697 0.95215 Alpha virt. eigenvalues -- 1.00753 1.03931 1.04310 1.04764 1.06039 Alpha virt. eigenvalues -- 1.06845 1.09332 1.12081 1.16697 1.18859 Alpha virt. eigenvalues -- 1.22703 1.27126 1.31192 1.31660 1.32836 Alpha virt. eigenvalues -- 1.35488 1.36976 1.38666 1.40556 1.41411 Alpha virt. eigenvalues -- 1.45062 1.47685 1.49628 1.64189 1.72988 Alpha virt. eigenvalues -- 1.83336 2.02619 2.20215 2.28258 2.51239 Alpha virt. eigenvalues -- 2.87728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.320933 0.405730 0.520215 -0.039151 0.285445 -0.040457 2 H 0.405730 0.439857 -0.039148 -0.001611 -0.029718 -0.002482 3 C 0.520215 -0.039148 5.320962 0.405735 -0.102133 0.003516 4 H -0.039151 -0.001611 0.405735 0.439854 0.002469 -0.000042 5 C 0.285445 -0.029718 -0.102133 0.002469 5.452437 0.392262 6 H -0.040457 -0.002482 0.003516 -0.000042 0.392262 0.495790 7 C -0.102142 0.002469 0.285469 -0.029717 -0.026543 0.000034 8 H 0.003517 -0.000042 -0.040463 -0.002483 0.000034 0.000002 9 C 0.000729 -0.000013 -0.095136 0.001781 -0.059547 0.002940 10 C -0.095039 0.001780 0.000757 -0.000013 0.250523 -0.035980 11 H -0.000211 0.000001 0.004366 -0.000021 0.002756 -0.000049 12 H -0.000018 -0.000012 0.001359 -0.000003 -0.046755 -0.002812 13 H 0.001369 -0.000003 -0.000029 -0.000012 0.002610 -0.000067 14 H 0.004364 -0.000021 -0.000211 0.000001 -0.041742 -0.000873 15 H -0.051881 0.001224 -0.001637 -0.000028 0.388202 -0.025078 16 H -0.001630 -0.000028 -0.051862 0.001224 0.000989 -0.000062 7 8 9 10 11 12 1 C -0.102142 0.003517 0.000729 -0.095039 -0.000211 -0.000018 2 H 0.002469 -0.000042 -0.000013 0.001780 0.000001 -0.000012 3 C 0.285469 -0.040463 -0.095136 0.000757 0.004366 0.001359 4 H -0.029717 -0.002483 0.001781 -0.000013 -0.000021 -0.000003 5 C -0.026543 0.000034 -0.059547 0.250523 0.002756 -0.046755 6 H 0.000034 0.000002 0.002940 -0.035980 -0.000049 -0.002812 7 C 5.452439 0.392268 0.250559 -0.059598 -0.041725 0.002616 8 H 0.392268 0.495790 -0.035983 0.002942 -0.000881 -0.000067 9 C 0.250559 -0.035983 5.449478 0.240270 0.388471 -0.042886 10 C -0.059598 0.002942 0.240270 5.449436 -0.041894 0.388660 11 H -0.041725 -0.000881 0.388471 -0.041894 0.509984 0.002215 12 H 0.002616 -0.000067 -0.042886 0.388660 0.002215 0.509029 13 H -0.046778 -0.002804 0.388656 -0.042893 -0.025714 -0.004494 14 H 0.002753 -0.000049 -0.041903 0.388470 -0.003455 -0.025719 15 H 0.000992 -0.000062 -0.001197 -0.046966 0.000279 0.003143 16 H 0.388190 -0.025073 -0.046961 -0.001208 -0.001839 0.000008 13 14 15 16 1 C 0.001369 0.004364 -0.051881 -0.001630 2 H -0.000003 -0.000021 0.001224 -0.000028 3 C -0.000029 -0.000211 -0.001637 -0.051862 4 H -0.000012 0.000001 -0.000028 0.001224 5 C 0.002610 -0.041742 0.388202 0.000989 6 H -0.000067 -0.000873 -0.025078 -0.000062 7 C -0.046778 0.002753 0.000992 0.388190 8 H -0.002804 -0.000049 -0.000062 -0.025073 9 C 0.388656 -0.041903 -0.001197 -0.046961 10 C -0.042893 0.388470 -0.046966 -0.001208 11 H -0.025714 -0.003455 0.000279 -0.001839 12 H -0.004494 -0.025719 0.003143 0.000008 13 H 0.509045 0.002220 0.000007 0.003145 14 H 0.002220 0.510012 -0.001848 0.000282 15 H 0.000007 -0.001848 0.508551 0.002809 16 H 0.003145 0.000282 0.002809 0.508548 Mulliken charges: 1 1 C -0.211771 2 H 0.222017 3 C -0.211760 4 H 0.222015 5 C -0.471290 6 H 0.213358 7 C -0.471286 8 H 0.213354 9 C -0.399257 10 C -0.399247 11 H 0.207716 12 H 0.215735 13 H 0.215741 14 H 0.207719 15 H 0.223489 16 H 0.223467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010245 3 C 0.010255 5 C -0.034443 7 C -0.034465 9 C 0.024201 10 C 0.024207 APT charges: 1 1 C -0.522691 2 H 0.588783 3 C -0.522669 4 H 0.588795 5 C -0.972201 6 H 0.517336 7 C -0.972157 8 H 0.517347 9 C -0.912051 10 C -0.912242 11 H 0.487519 12 H 0.423601 13 H 0.423381 14 H 0.487378 15 H 0.389974 16 H 0.389896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066092 3 C 0.066127 5 C -0.064890 7 C -0.064914 9 C -0.001152 10 C -0.001262 Electronic spatial extent (au): = 545.1770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2226 Y= 0.0000 Z= -0.0388 Tot= 0.2260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1085 YY= -37.3765 ZZ= -39.4271 XY= -0.0004 XZ= 1.2494 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4711 YY= 1.2609 ZZ= -0.7897 XY= -0.0004 XZ= 1.2494 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1921 YYY= -0.0002 ZZZ= -1.1137 XYY= 2.9295 XXY= -0.0021 XXZ= 3.0957 XZZ= -0.3209 YZZ= 0.0019 YYZ= 1.7418 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.8997 YYYY= -316.9135 ZZZZ= -90.4156 XXXY= 0.0061 XXXZ= 1.6691 YYYX= 0.0030 YYYZ= 0.0081 ZZZX= -12.5161 ZZZY= -0.0020 XXYY= -105.9425 XXZZ= -68.4080 YYZZ= -70.1606 XXYZ= 0.0046 YYXZ= -0.3211 ZZXY= 0.0002 N-N= 2.373916313779D+02 E-N=-1.013337782906D+03 KE= 2.313658255492D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.663 -0.003 56.903 4.040 0.004 40.554 This type of calculation cannot be archived. TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 17:46:55 2014.