Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\ da_IRC_AM1_100_steps.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45636 -0.69067 -0.25203 H 2.00166 -1.24032 0.52964 H 1.30143 -1.24066 -1.19157 C 1.45569 0.69221 -0.2521 H 2.00011 1.24254 0.52971 H 1.29993 1.24206 -1.19158 C -1.2555 0.69806 -0.28664 H -1.84391 1.22165 -1.05715 C -1.25471 -0.69943 -0.28663 H -1.84243 -1.22381 -1.05713 C -0.38458 1.4141 0.51226 H -0.27369 2.4981 0.37017 H -0.0899 1.04732 1.5074 C -0.38284 -1.41446 0.51227 H -0.08891 -1.04736 1.50752 H -0.27073 -2.49834 0.37021 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 1.456357 -0.690673 -0.252032 2 1 0 2.001663 -1.240322 0.529637 3 1 0 1.301426 -1.240660 -1.191571 4 6 0 1.455689 0.692208 -0.252098 5 1 0 2.000110 1.242544 0.529706 6 1 0 1.299930 1.242062 -1.191579 7 6 0 -1.255498 0.698059 -0.286641 8 1 0 -1.843912 1.221651 -1.057147 9 6 0 -1.254715 -0.699433 -0.286632 10 1 0 -1.842431 -1.223812 -1.057127 11 6 0 -0.384585 1.414105 0.512261 12 1 0 -0.273691 2.498105 0.370168 13 1 0 -0.089902 1.047319 1.507405 14 6 0 -0.382841 -1.414464 0.512271 15 1 0 -0.088908 -1.047357 1.507522 16 1 0 -0.270728 -2.498343 0.370213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099647 1.858195 0.000000 4 C 1.382881 2.154964 2.154619 0.000000 5 H 2.155019 2.482867 3.101170 1.100219 0.000000 6 H 2.154689 3.101169 2.482723 1.099648 1.858245 7 C 3.046955 3.877206 3.333976 2.711413 3.400275 8 H 3.898329 4.834009 3.996773 3.437409 4.158731 9 C 2.711307 3.400419 2.765086 3.046989 3.877057 10 H 3.437211 4.158743 3.146775 3.898306 4.833846 11 C 2.898845 3.569378 3.576794 2.119431 2.390922 12 H 3.680829 4.379326 4.347227 2.576671 2.602318 13 H 2.916702 3.250227 3.801989 2.368714 2.315634 14 C 2.119123 2.390917 2.402091 2.898709 3.569097 15 H 2.368775 2.316027 3.042285 2.916869 3.250195 16 H 2.576370 2.602266 2.548059 3.680679 4.379084 6 7 8 9 10 6 H 0.000000 7 C 2.764971 0.000000 8 H 3.146782 1.101843 0.000000 9 C 3.333849 1.397492 2.152071 0.000000 10 H 3.996629 2.152145 2.445463 1.101838 0.000000 11 C 2.402137 1.381830 2.151677 2.421239 3.398072 12 H 2.548133 2.153023 2.476319 3.408525 4.283781 13 H 3.042051 2.167763 3.111891 2.761612 3.847885 14 C 3.576585 2.421269 3.398073 1.381911 2.151688 15 H 3.802033 2.761599 3.847851 2.167751 3.111816 16 H 4.347044 3.408551 4.283762 2.153080 2.476283 11 12 13 14 15 11 C 0.000000 12 H 1.098883 0.000000 13 H 1.100764 1.852529 0.000000 14 C 2.828569 3.916669 2.671419 0.000000 15 H 2.671471 3.728004 2.094676 1.100767 0.000000 16 H 3.916681 4.996449 3.727952 1.098883 1.852537 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): 4.3763926 3.8582612 2.4540649 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 228.6225493887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724210. 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) = -231.597527966 A.U. after 12 cycles NFock= 12 Conv=0.79D-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=4700557. 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= 5.87D-02 9.40D-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= 2.51D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-12 2.93D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -- -11.18143 -11.18091 -11.17055 -11.17024 -11.15924 Alpha occ. eigenvalues -- -11.15882 -1.09664 -1.00875 -0.97528 -0.84217 Alpha occ. eigenvalues -- -0.78639 -0.70157 -0.66789 -0.63584 -0.58631 Alpha occ. eigenvalues -- -0.56312 -0.55807 -0.51218 -0.50024 -0.47616 Alpha occ. eigenvalues -- -0.47191 -0.30529 -0.29474 Alpha virt. eigenvalues -- 0.14769 0.17390 0.25616 0.27306 0.30558 Alpha virt. eigenvalues -- 0.31951 0.32695 0.33666 0.35058 0.38784 Alpha virt. eigenvalues -- 0.39000 0.43021 0.43821 0.49105 0.53250 Alpha virt. eigenvalues -- 0.60072 0.65519 0.85342 0.90150 0.93071 Alpha virt. eigenvalues -- 0.97089 0.98990 1.01340 1.02559 1.07171 Alpha virt. eigenvalues -- 1.07741 1.08149 1.11529 1.13248 1.19141 Alpha virt. eigenvalues -- 1.21414 1.28467 1.30392 1.30664 1.31006 Alpha virt. eigenvalues -- 1.35217 1.35704 1.37830 1.40538 1.41776 Alpha virt. eigenvalues -- 1.45595 1.54083 1.57627 1.64073 1.66746 Alpha virt. eigenvalues -- 1.80009 1.91759 1.95074 2.21978 2.38143 Alpha virt. eigenvalues -- 2.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380565 0.389441 0.394641 0.398888 -0.047105 -0.044551 2 H 0.389441 0.480284 -0.021715 -0.047103 -0.002323 0.001842 3 H 0.394641 -0.021715 0.466581 -0.044555 0.001842 -0.002625 4 C 0.398888 -0.047103 -0.044555 5.380515 0.389447 0.394641 5 H -0.047105 -0.002323 0.001842 0.389447 0.480278 -0.021712 6 H -0.044551 0.001842 -0.002625 0.394641 -0.021712 0.466550 7 C -0.030043 0.000200 0.001286 -0.044265 0.001000 -0.005328 8 H 0.000009 0.000001 0.000010 0.001039 -0.000011 0.000073 9 C -0.044301 0.001001 -0.005328 -0.030059 0.000201 0.001286 10 H 0.001039 -0.000011 0.000073 0.000009 0.000001 0.000010 11 C -0.020764 0.001458 0.001230 0.093257 -0.015927 -0.017027 12 H 0.000648 -0.000014 -0.000018 -0.008415 -0.000140 -0.000283 13 H -0.005246 0.000247 0.000014 -0.023698 -0.001875 0.000875 14 C 0.093272 -0.015931 -0.017038 -0.020782 0.001459 0.001230 15 H -0.023708 -0.001874 0.000875 -0.005247 0.000247 0.000014 16 H -0.008425 -0.000141 -0.000284 0.000649 -0.000014 -0.000018 7 8 9 10 11 12 1 C -0.030043 0.000009 -0.044301 0.001039 -0.020764 0.000648 2 H 0.000200 0.000001 0.001001 -0.000011 0.001458 -0.000014 3 H 0.001286 0.000010 -0.005328 0.000073 0.001230 -0.000018 4 C -0.044265 0.001039 -0.030059 0.000009 0.093257 -0.008415 5 H 0.001000 -0.000011 0.000201 0.000001 -0.015927 -0.000140 6 H -0.005328 0.000073 0.001286 0.000010 -0.017027 -0.000283 7 C 5.251844 0.402934 0.461027 -0.036710 0.427867 -0.044533 8 H 0.402934 0.452977 -0.036716 -0.001602 -0.036748 -0.002280 9 C 0.461027 -0.036716 5.251891 0.402936 -0.102725 0.003133 10 H -0.036710 -0.001602 0.402936 0.452985 0.002192 -0.000038 11 C 0.427867 -0.036748 -0.102725 0.002192 5.342278 0.387186 12 H -0.044533 -0.002280 0.003133 -0.000038 0.387186 0.473840 13 H -0.051005 0.001569 0.000976 0.000034 0.397350 -0.022119 14 C -0.102728 0.002193 0.427854 -0.036755 -0.032349 0.000218 15 H 0.000975 0.000034 -0.051009 0.001569 -0.000362 -0.000039 16 H 0.003133 -0.000038 -0.044524 -0.002279 0.000218 -0.000001 13 14 15 16 1 C -0.005246 0.093272 -0.023708 -0.008425 2 H 0.000247 -0.015931 -0.001874 -0.000141 3 H 0.000014 -0.017038 0.000875 -0.000284 4 C -0.023698 -0.020782 -0.005247 0.000649 5 H -0.001875 0.001459 0.000247 -0.000014 6 H 0.000875 0.001230 0.000014 -0.000018 7 C -0.051005 -0.102728 0.000975 0.003133 8 H 0.001569 0.002193 0.000034 -0.000038 9 C 0.000976 0.427854 -0.051009 -0.044524 10 H 0.000034 -0.036755 0.001569 -0.002279 11 C 0.397350 -0.032349 -0.000362 0.000218 12 H -0.022119 0.000218 -0.000039 -0.000001 13 H 0.469905 -0.000362 0.005311 -0.000039 14 C -0.000362 5.342318 0.397341 0.387178 15 H 0.005311 0.397341 0.469939 -0.022120 16 H -0.000039 0.387178 -0.022120 0.473844 Mulliken charges: 1 1 C -0.434363 2 H 0.214637 3 H 0.225011 4 C -0.434320 5 H 0.214631 6 H 0.225023 7 C -0.235658 8 H 0.216557 9 C -0.235644 10 H 0.216546 11 C -0.427134 12 H 0.212854 13 H 0.228064 14 C -0.427119 15 H 0.228053 16 H 0.212859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005286 4 C 0.005335 7 C -0.019101 9 C -0.019098 11 C 0.013784 14 C 0.013793 APT charges: 1 1 C -0.925119 2 H 0.477291 3 H 0.414236 4 C -0.924855 5 H 0.477202 6 H 0.414182 7 C -0.544372 8 H 0.556252 9 C -0.544310 10 H 0.556236 11 C -0.889851 12 H 0.542047 13 H 0.369428 14 C -0.889873 15 H 0.369462 16 H 0.542043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033592 4 C -0.033470 7 C 0.011881 9 C 0.011926 11 C 0.021624 14 C 0.021631 Electronic spatial extent (au): = 584.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5941 Y= 0.0004 Z= 0.1058 Tot= 0.6034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9828 YY= -36.0127 ZZ= -37.8045 XY= -0.0041 XZ= 3.3506 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0495 YY= 2.9207 ZZ= 1.1288 XY= -0.0041 XZ= 3.3506 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2340 YYY= 0.0028 ZZZ= 0.8008 XYY= 1.5529 XXY= -0.0025 XXZ= -2.0378 XZZ= 1.0079 YZZ= 0.0006 YYZ= -1.5382 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.4843 YYYY= -306.9769 ZZZZ= -104.2031 XXXY= -0.0238 XXXZ= 21.4277 YYYX= -0.0171 YYYZ= 0.0109 ZZZX= 4.7979 ZZZY= 0.0025 XXYY= -116.6436 XXZZ= -77.7188 YYZZ= -71.7105 XXYZ= 0.0049 YYXZ= 6.3481 ZZXY= -0.0001 N-N= 2.286225493887D+02 E-N=-9.951975313822D+02 KE= 2.307648744500D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.779 -0.004 74.099 7.488 0.006 44.381 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007528755 -0.036855819 0.003263089 2 1 -0.003181231 0.010437296 -0.016481761 3 1 0.009557567 0.011197011 0.016076515 4 6 -0.007612155 0.036863900 0.003284142 5 1 -0.003150974 -0.010446951 -0.016496765 6 1 0.009587293 -0.011193096 0.016075412 7 6 -0.022096156 -0.012939554 -0.009064874 8 1 0.012306337 -0.008518882 0.012296425 9 6 -0.022050568 0.012862368 -0.009035447 10 1 0.012287533 0.008547395 0.012291427 11 6 0.025459841 0.003366941 0.006125366 12 1 -0.005202297 -0.016455230 0.004741115 13 1 -0.009297703 0.007774601 -0.016958068 14 6 0.025405532 -0.003302434 0.006105838 15 1 -0.009263487 -0.007787013 -0.016962283 16 1 -0.005220773 0.016449467 0.004739868 ------------------------------------------------------------------- Cartesian Forces: Max 0.036863900 RMS 0.014221105 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 0.2714 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 1.499551 -0.682420 -0.255096 2 1 0 2.017113 -1.241809 0.538801 3 1 0 1.319598 -1.241073 -1.184856 4 6 0 1.498889 0.684002 -0.255161 5 1 0 2.015559 1.244042 0.538865 6 1 0 1.318096 1.242492 -1.184859 7 6 0 -1.227075 0.703880 -0.279886 8 1 0 -1.808811 1.222260 -1.059073 9 6 0 -1.226284 -0.705223 -0.279876 10 1 0 -1.807325 -1.224382 -1.059055 11 6 0 -0.376181 1.418911 0.520478 12 1 0 -0.252922 2.500832 0.375260 13 1 0 -0.052536 1.042932 1.502701 14 6 0 -0.374435 -1.419261 0.520488 15 1 0 -0.051548 -1.042922 1.502825 16 1 0 -0.249950 -2.501046 0.375304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100482 0.000000 3 H 1.099513 1.859441 0.000000 4 C 1.366422 2.146551 2.145319 0.000000 5 H 2.146600 2.485851 3.103445 1.100486 0.000000 6 H 2.145383 3.103446 2.483566 1.099516 1.859483 7 C 3.058910 3.870492 3.329768 2.726148 3.387742 8 H 3.901211 4.823125 3.983814 3.446284 4.144838 9 C 2.726043 3.387888 2.754567 3.058941 3.870337 10 H 3.446085 4.144849 3.129497 3.901182 4.822956 11 C 2.921554 3.578774 3.585993 2.158146 2.398194 12 H 3.688035 4.380316 4.348406 2.601373 2.598517 13 H 2.911299 3.229952 3.784493 2.371882 2.290511 14 C 2.157844 2.398193 2.410331 2.921419 3.578490 15 H 2.371952 2.290907 3.023728 2.911466 3.229915 16 H 2.601069 2.598458 2.546588 3.687879 4.380064 6 7 8 9 10 6 H 0.000000 7 C 2.754446 0.000000 8 H 3.129502 1.101938 0.000000 9 C 3.329633 1.409103 2.159091 0.000000 10 H 3.983661 2.159164 2.446642 1.101933 0.000000 11 C 2.410368 1.369625 2.141514 2.423878 3.395600 12 H 2.546662 2.146445 2.472418 3.414004 4.283766 13 H 3.023480 2.161507 3.111164 2.758859 3.844813 14 C 3.585777 2.423906 3.395597 1.369701 2.141520 15 H 3.784532 2.758847 3.844781 2.161496 3.111095 16 H 4.348212 3.414029 4.283747 2.146502 2.472382 11 12 13 14 15 11 C 0.000000 12 H 1.098561 0.000000 13 H 1.100394 1.853847 0.000000 14 C 2.838172 3.924664 2.670347 0.000000 15 H 2.670395 3.724265 2.085854 1.100396 0.000000 16 H 3.924674 5.001879 3.724214 1.098560 1.853859 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): 4.3628226 3.8194648 2.4361445 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 228.3578408189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= 0.049875 0.000027 0.007050 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.594463417 A.U. after 11 cycles NFock= 11 Conv=0.53D-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=4700493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 9.32D-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 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-05 1.05D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 3.05D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003342131 -0.032680894 -0.001073356 2 1 -0.003872400 0.010539987 -0.016368457 3 1 0.009139276 0.011326278 0.016354451 4 6 0.003260417 0.032701497 -0.001050617 5 1 -0.003841805 -0.010550706 -0.016383706 6 1 0.009169089 -0.011323092 0.016353557 7 6 -0.021013789 -0.008956569 -0.007546220 8 1 0.012735263 -0.008502126 0.012055298 9 6 -0.020962782 0.008880317 -0.007516219 10 1 0.012716782 0.008531122 0.012050168 11 6 0.014127956 0.006652840 0.009428681 12 1 -0.005581153 -0.016318146 0.004819482 13 1 -0.008864247 0.007674911 -0.017673356 14 6 0.014074337 -0.006601097 0.009409482 15 1 -0.008829973 -0.007686460 -0.017677327 16 1 -0.005599101 0.016312137 0.004818141 ------------------------------------------------------------------- Cartesian Forces: Max 0.032701497 RMS 0.012930647 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 = 0.000036401 at pt -1 Maximum DWI gradient std dev = 0.019685675 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490437 -0.690082 -0.251189 2 1 0 2.022659 -1.230043 0.518335 3 1 0 1.336570 -1.229287 -1.171261 4 6 0 1.489762 0.691655 -0.251252 5 1 0 2.021146 1.232278 0.518381 6 1 0 1.335108 1.230717 -1.171270 7 6 0 -1.230395 0.699024 -0.281797 8 1 0 -1.799350 1.213421 -1.044555 9 6 0 -1.229603 -0.700377 -0.281784 10 1 0 -1.797887 -1.215513 -1.044542 11 6 0 -0.364663 1.416519 0.518425 12 1 0 -0.257509 2.483333 0.380585 13 1 0 -0.068948 1.053057 1.490418 14 6 0 -0.362925 -1.416853 0.518433 15 1 0 -0.067913 -1.053072 1.490529 16 1 0 -0.254560 -2.483552 0.380627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080272 0.000000 3 H 1.077474 1.823583 0.000000 4 C 1.381737 2.137561 2.135393 0.000000 5 H 2.137605 2.462321 3.063141 1.080267 0.000000 6 H 2.135449 3.063141 2.460004 1.077469 1.823616 7 C 3.055073 3.865730 3.331491 2.720338 3.390746 8 H 3.882712 4.798009 3.977043 3.423423 4.127870 9 C 2.720231 3.390861 2.766976 3.055098 3.865589 10 H 3.423238 4.127877 3.137048 3.882684 4.797856 11 C 2.910578 3.564211 3.570647 2.134647 2.392912 12 H 3.677637 4.359737 4.328147 2.581140 2.603151 13 H 2.916060 3.245353 3.777447 2.365080 2.312027 14 C 2.134353 2.392886 2.403857 2.910441 3.563942 15 H 2.365122 2.312352 3.014756 2.916201 3.245314 16 H 2.580841 2.603069 2.552103 3.677481 4.359495 6 7 8 9 10 6 H 0.000000 7 C 2.766887 0.000000 8 H 3.137066 1.081718 0.000000 9 C 3.331373 1.399401 2.137535 0.000000 10 H 3.976903 2.137587 2.428935 1.081718 0.000000 11 C 2.403916 1.380089 2.131310 2.422747 3.380028 12 H 2.552201 2.137526 2.453767 3.394069 4.252672 13 H 3.014551 2.148265 3.073449 2.749972 3.815974 14 C 3.570439 2.422768 3.380028 1.380151 2.131325 15 H 3.777478 2.749971 3.815955 2.148257 3.073399 16 H 4.327958 3.394090 4.252661 2.137571 2.453750 11 12 13 14 15 11 C 0.000000 12 H 1.081006 0.000000 13 H 1.079037 1.820157 0.000000 14 C 2.833373 3.904045 2.670511 0.000000 15 H 2.670567 3.711345 2.106130 1.079045 0.000000 16 H 3.904057 4.966886 3.711292 1.081009 1.820162 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): 4.3879134 3.8454881 2.4475801 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 229.1775831160 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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= 0.000449 0.000000 0.000025 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724210. 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) = -231.601791088 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008363193 -0.018617748 0.005125545 2 1 0.002770600 0.003603212 -0.006123749 3 1 0.006303508 0.003525951 0.003193342 4 6 -0.008420000 0.018618801 0.005143584 5 1 0.002790266 -0.003602826 -0.006132548 6 1 0.006319594 -0.003522662 0.003189771 7 6 -0.013213312 -0.015866182 0.000454141 8 1 0.004734870 -0.002394111 0.002822822 9 6 -0.013187879 0.015813528 0.000470810 10 1 0.004727198 0.002409629 0.002820721 11 6 0.016206006 -0.003542576 -0.004051893 12 1 -0.003768036 -0.004388465 0.002578992 13 1 -0.004652748 0.002410695 -0.004000967 14 6 0.016159445 0.003584495 -0.004061173 15 1 -0.004632908 -0.002417737 -0.004007325 16 1 -0.003773411 0.004385997 0.002577925 ------------------------------------------------------------------- Cartesian Forces: Max 0.018618801 RMS 0.007638136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000768474 Magnitude of corrector gradient = 0.0539684865 Magnitude of analytic gradient = 0.0529185558 Magnitude of difference = 0.0029121280 Angle between gradients (degrees)= 2.9125 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000027157 at pt 2 Maximum DWI gradient std dev = 0.007573664 at pt 35 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 = 0.16138 NET REACTION COORDINATE UP TO THIS POINT = 0.16138 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481851 -0.699115 -0.246404 2 1 0 2.052449 -1.221149 0.499562 3 1 0 1.370356 -1.222349 -1.174578 4 6 0 1.481149 0.700683 -0.246459 5 1 0 2.051026 1.223410 0.499573 6 1 0 1.368961 1.223803 -1.174612 7 6 0 -1.236798 0.689271 -0.281126 8 1 0 -1.788678 1.207433 -1.042420 9 6 0 -1.236002 -0.690644 -0.281110 10 1 0 -1.787240 -1.209477 -1.042410 11 6 0 -0.352518 1.411844 0.513677 12 1 0 -0.275681 2.476837 0.390355 13 1 0 -0.090977 1.059426 1.492157 14 6 0 -0.350802 -1.412157 0.513684 15 1 0 -0.089856 -1.059469 1.492228 16 1 0 -0.272749 -2.477068 0.390391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074508 0.000000 3 H 1.071314 1.807761 0.000000 4 C 1.399798 2.139245 2.138161 0.000000 5 H 2.139285 2.444560 3.041025 1.074507 0.000000 6 H 2.138207 3.041021 2.446153 1.071312 1.807791 7 C 3.052847 3.883082 3.354073 2.718193 3.421196 8 H 3.868452 4.798956 3.987581 3.403251 4.137792 9 C 2.718087 3.421227 2.806083 3.052852 3.882991 10 H 3.403094 4.137756 3.160387 3.868413 4.798847 11 C 2.898064 3.566051 3.571761 2.108529 2.410960 12 H 3.685247 4.371180 4.340787 2.578121 2.645103 13 H 2.930673 3.283373 3.801772 2.371300 2.366493 14 C 2.108264 2.410871 2.418397 2.897922 3.565836 15 H 2.371278 2.366642 3.044767 2.930738 3.283333 16 H 2.577837 2.644956 2.592922 3.685083 4.370970 6 7 8 9 10 6 H 0.000000 7 C 2.806069 0.000000 8 H 3.160447 1.073607 0.000000 9 C 3.353996 1.379916 2.118429 0.000000 10 H 3.987472 2.118440 2.416911 1.073606 0.000000 11 C 2.418505 1.391320 2.127387 2.415095 3.369148 12 H 2.593080 2.137761 2.439957 3.377279 4.233974 13 H 3.044683 2.143467 3.054206 2.741952 3.801218 14 C 3.571584 2.415101 3.369154 1.391351 2.127408 15 H 3.801778 2.741961 3.801221 2.143457 3.054178 16 H 4.340610 3.377281 4.233974 2.137775 2.439957 11 12 13 14 15 11 C 0.000000 12 H 1.074859 0.000000 13 H 1.072392 1.804754 0.000000 14 C 2.824001 3.891674 2.670887 0.000000 15 H 2.670944 3.708654 2.118896 1.072394 0.000000 16 H 3.891683 4.953905 3.708600 1.074862 1.804738 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): 4.4134247 3.8529365 2.4542602 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 229.4553666908 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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= 0.001394 0.000001 -0.000363 Rot= 1.000000 0.000000 0.000162 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724182. 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) = -231.607354036 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700519. 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= 5.74D-02 9.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 6.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 4.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.75D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020428296 -0.018601198 0.010440109 2 1 0.004222613 0.001297697 -0.002216444 3 1 0.004353250 0.000860354 -0.001155352 4 6 -0.020469106 0.018589981 0.010450566 5 1 0.004230971 -0.001296054 -0.002222762 6 1 0.004360714 -0.000858698 -0.001155681 7 6 -0.009487049 -0.014116579 -0.000409790 8 1 -0.000370072 -0.000024770 -0.000507383 9 6 -0.009487009 0.014094227 -0.000408688 10 1 -0.000371782 0.000025964 -0.000507468 11 6 0.026942721 -0.009032002 -0.008432559 12 1 -0.002004411 -0.000052795 0.000808500 13 1 -0.003204061 0.000763194 0.001472954 14 6 0.026910827 0.009064735 -0.008435603 15 1 -0.003193582 -0.000765003 0.001471692 16 1 -0.002005728 0.000050946 0.000807910 ------------------------------------------------------------------- Cartesian Forces: Max 0.026942721 RMS 0.009362671 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 = 0.000055541 at pt 71 Maximum DWI gradient std dev = 0.050705216 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482183 -0.699094 -0.246684 2 1 0 2.051959 -1.220509 0.499494 3 1 0 1.369969 -1.221677 -1.174805 4 6 0 1.481482 0.700663 -0.246739 5 1 0 2.050536 1.222766 0.499502 6 1 0 1.368574 1.223129 -1.174837 7 6 0 -1.236474 0.689911 -0.281189 8 1 0 -1.789136 1.208346 -1.042885 9 6 0 -1.235677 -0.691283 -0.281173 10 1 0 -1.787697 -1.210391 -1.042875 11 6 0 -0.353032 1.412322 0.514070 12 1 0 -0.275834 2.477399 0.390382 13 1 0 -0.091207 1.059464 1.492297 14 6 0 -0.351316 -1.412636 0.514077 15 1 0 -0.090085 -1.059507 1.492371 16 1 0 -0.272900 -2.477630 0.390418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073918 0.000000 3 H 1.071025 1.807869 0.000000 4 C 1.399758 2.138507 2.137554 0.000000 5 H 2.138543 2.443275 3.040030 1.073913 0.000000 6 H 2.137596 3.040027 2.444807 1.071020 1.807895 7 C 3.053133 3.882391 3.353545 2.718195 3.420211 8 H 3.869598 4.799196 3.987776 3.404193 4.137903 9 C 2.718090 3.420244 2.805225 3.053138 3.882297 10 H 3.404036 4.137870 3.160441 3.869560 4.799084 11 C 2.899110 3.565950 3.571973 2.109676 2.411075 12 H 3.685998 4.370932 4.340696 2.578929 2.645375 13 H 2.931235 3.282849 3.801589 2.371989 2.366299 14 C 2.109411 2.410987 2.419010 2.898969 3.565732 15 H 2.371968 2.366449 3.044977 2.931301 3.282806 16 H 2.578644 2.645226 2.593522 3.685834 4.370718 6 7 8 9 10 6 H 0.000000 7 C 2.805210 0.000000 8 H 3.160500 1.074426 0.000000 9 C 3.353466 1.381195 2.120169 0.000000 10 H 3.987666 2.120180 2.418738 1.074425 0.000000 11 C 2.419117 1.390965 2.127935 2.415912 3.370603 12 H 2.593681 2.137509 2.440252 3.378288 4.235534 13 H 3.044889 2.143235 3.054877 2.742284 3.802291 14 C 3.571793 2.415918 3.370609 1.390995 2.127955 15 H 3.801593 2.742296 3.802296 2.143228 3.054853 16 H 4.340515 3.378290 4.235534 2.137523 2.440252 11 12 13 14 15 11 C 0.000000 12 H 1.075010 0.000000 13 H 1.072375 1.805226 0.000000 14 C 2.824959 3.892733 2.671302 0.000000 15 H 2.671358 3.709256 2.118971 1.072381 0.000000 16 H 3.892742 4.955029 3.709202 1.075012 1.805213 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): 4.4106069 3.8521128 2.4534457 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 229.4202495678 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= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000070 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724182. 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) = -231.607185621 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020288500 -0.017657129 0.010232951 2 1 0.004416437 0.000993338 -0.001970524 3 1 0.004322751 0.000651335 -0.001254220 4 6 -0.020329566 0.017643106 0.010243310 5 1 0.004425953 -0.000989806 -0.001974717 6 1 0.004329743 -0.000648477 -0.001256484 7 6 -0.009857403 -0.014664556 -0.000690956 8 1 0.000009531 -0.000345173 -0.000119581 9 6 -0.009858359 0.014641569 -0.000690702 10 1 0.000007601 0.000347121 -0.000119332 11 6 0.026550913 -0.008900860 -0.008513618 12 1 -0.002003726 -0.000168028 0.000874073 13 1 -0.003125054 0.000770214 0.001441918 14 6 0.026520403 0.008934103 -0.008513361 15 1 -0.003115409 -0.000772995 0.001437797 16 1 -0.002005313 0.000166238 0.000873446 ------------------------------------------------------------------- Cartesian Forces: Max 0.026550913 RMS 0.009264173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000006871 Magnitude of corrector gradient = 0.0644947816 Magnitude of analytic gradient = 0.0641840728 Magnitude of difference = 0.0003834632 Angle between gradients (degrees)= 0.2001 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000053416 at pt 68 Maximum DWI gradient std dev = 0.039018447 at pt 29 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 = 0.25480 NET REACTION COORDINATE UP TO THIS POINT = 0.41618 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469414 -0.708993 -0.240542 2 1 0 2.077085 -1.214853 0.488217 3 1 0 1.393962 -1.218027 -1.181698 4 6 0 1.468693 0.710552 -0.240592 5 1 0 2.075707 1.217133 0.488208 6 1 0 1.392600 1.219497 -1.181741 7 6 0 -1.241365 0.682660 -0.282442 8 1 0 -1.792778 1.206365 -1.041333 9 6 0 -1.240571 -0.684042 -0.282427 10 1 0 -1.791348 -1.208409 -1.041321 11 6 0 -0.336839 1.407389 0.509462 12 1 0 -0.284543 2.475687 0.394141 13 1 0 -0.110422 1.064910 1.501834 14 6 0 -0.335136 -1.407685 0.509469 15 1 0 -0.109253 -1.064970 1.501886 16 1 0 -0.281619 -2.475927 0.394175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075289 0.000000 3 H 1.072653 1.804241 0.000000 4 C 1.419545 2.146739 2.147250 0.000000 5 H 2.146771 2.431986 3.030407 1.075286 0.000000 6 H 2.147285 3.030403 2.437525 1.072650 1.804265 7 C 3.047421 3.899561 3.371382 2.710525 3.447104 8 H 3.866751 4.814318 4.006581 3.394733 4.159902 9 C 2.710423 3.447099 2.834536 3.047417 3.899492 10 H 3.394589 4.159844 3.188416 3.866710 4.814232 11 C 2.881689 3.564216 3.570505 2.075599 2.420130 12 H 3.690714 4.382490 4.352490 2.567572 2.676488 13 H 2.945927 3.318121 3.830968 2.378072 2.414492 14 C 2.075353 2.420009 2.426066 2.881548 3.564026 15 H 2.378017 2.414553 3.079725 2.945950 3.318069 16 H 2.567302 2.676310 2.621691 3.690552 4.382296 6 7 8 9 10 6 H 0.000000 7 C 2.834555 0.000000 8 H 3.188498 1.074355 0.000000 9 C 3.371322 1.366702 2.110571 0.000000 10 H 4.006491 2.110574 2.414774 1.074355 0.000000 11 C 2.426197 1.403749 2.136618 2.412033 3.370894 12 H 2.621874 2.142013 2.438553 3.369810 4.231262 13 H 3.079699 2.146808 3.052545 2.742198 3.802779 14 C 3.570343 2.412036 3.370900 1.403770 2.136637 15 H 3.830954 2.742209 3.802786 2.146801 3.052527 16 H 4.352320 3.369807 4.231260 2.142016 2.438552 11 12 13 14 15 11 C 0.000000 12 H 1.075776 0.000000 13 H 1.073945 1.802108 0.000000 14 C 2.815075 3.885413 2.673763 0.000000 15 H 2.673810 3.714037 2.129880 1.073949 0.000000 16 H 3.885420 4.951615 3.713993 1.075778 1.802091 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): 4.4247156 3.8696795 2.4630790 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 229.4535061112 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= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= 0.000715 0.000000 -0.000140 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724182. 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) = -231.613786907 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0026 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=4700519. 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 8.77D-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= 2.13D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 4.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.69D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031375105 -0.023302970 0.014825628 2 1 0.003860525 0.001272605 -0.002228712 3 1 0.003863241 0.000885307 -0.000725221 4 6 -0.031415366 0.023277064 0.014832415 5 1 0.003866774 -0.001269632 -0.002231723 6 1 0.003868171 -0.000882461 -0.000726172 7 6 -0.009857764 -0.014301312 -0.004161471 8 1 -0.001234196 -0.000289209 0.000637330 9 6 -0.009865876 0.014284704 -0.004163441 10 1 -0.001235447 0.000288000 0.000637899 11 6 0.039287732 -0.011231296 -0.010102356 12 1 -0.001009490 -0.000573397 0.000419220 13 1 -0.003504685 0.001194102 0.001335609 14 6 0.039260670 0.011273297 -0.010101579 15 1 -0.003497292 -0.001196886 0.001333299 16 1 -0.001011892 0.000572085 0.000419274 ------------------------------------------------------------------- Cartesian Forces: Max 0.039287732 RMS 0.012738984 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 = 0.000013382 at pt 25 Maximum DWI gradient std dev = 0.010239365 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27014 NET REACTION COORDINATE UP TO THIS POINT = 0.68631 # 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 1.455092 -0.718873 -0.233896 2 1 0 2.095551 -1.209288 0.478563 3 1 0 1.411247 -1.214177 -1.185723 4 6 0 1.454355 0.720419 -0.233945 5 1 0 2.094199 1.211584 0.478544 6 1 0 1.409905 1.215662 -1.185771 7 6 0 -1.245219 0.676956 -0.284550 8 1 0 -1.800690 1.205460 -1.036953 9 6 0 -1.244428 -0.678343 -0.284535 10 1 0 -1.799265 -1.207513 -1.036938 11 6 0 -0.319332 1.402589 0.504964 12 1 0 -0.287506 2.472972 0.395391 13 1 0 -0.127193 1.070631 1.509409 14 6 0 -0.317640 -1.402866 0.504972 15 1 0 -0.125993 -1.070706 1.509448 16 1 0 -0.284595 -2.473217 0.395427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076240 0.000000 3 H 1.073882 1.799484 0.000000 4 C 1.439293 2.154662 2.156479 0.000000 5 H 2.154691 2.420872 3.020020 1.076236 0.000000 6 H 2.156509 3.020016 2.429839 1.073878 1.799506 7 C 3.040161 3.911649 3.383091 2.700398 3.466966 8 H 3.866274 4.827886 4.024092 3.387537 4.179346 9 C 2.700299 3.466941 2.855148 3.040153 3.911592 10 H 3.387401 4.179274 3.213965 3.866234 4.827813 11 C 2.862708 3.557282 3.563817 2.038948 2.421222 12 H 3.690600 4.386903 4.356691 2.549821 2.696393 13 H 2.957205 3.346829 3.853684 2.379753 2.452985 14 C 2.038713 2.421086 2.425511 2.862570 3.557108 15 H 2.379678 2.452996 3.106065 2.957203 3.346770 16 H 2.549565 2.696205 2.638390 3.690443 4.386722 6 7 8 9 10 6 H 0.000000 7 C 2.855185 0.000000 8 H 3.214058 1.074232 0.000000 9 C 3.383041 1.355299 2.103396 0.000000 10 H 4.024015 2.103397 2.412974 1.074232 0.000000 11 C 2.425653 1.416736 2.147275 2.410268 3.373470 12 H 2.638581 2.145975 2.438836 3.362854 4.228824 13 H 3.106074 2.150175 3.050038 2.743240 3.803899 14 C 3.563665 2.410271 3.373475 1.416754 2.147292 15 H 3.853657 2.743249 3.803906 2.150168 3.050022 16 H 4.356529 3.362850 4.228821 2.145973 2.438832 11 12 13 14 15 11 C 0.000000 12 H 1.076448 0.000000 13 H 1.075185 1.798137 0.000000 14 C 2.805455 3.877504 2.676444 0.000000 15 H 2.676482 3.718180 2.141338 1.075189 0.000000 16 H 3.877510 4.946191 3.718144 1.076450 1.798120 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): 4.4374827 3.8951847 2.4748505 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 229.5737080145 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= 0.000330 0.000000 -0.000016 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.621971508 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0029 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= 5.62D-02 8.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 6.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.65D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040568865 -0.026904096 0.018764061 2 1 0.003524530 0.001391546 -0.002235208 3 1 0.003399205 0.001004347 -0.000506111 4 6 -0.040610489 0.026867941 0.018769214 5 1 0.003529470 -0.001388482 -0.002237110 6 1 0.003403041 -0.001001461 -0.000506817 7 6 -0.009422923 -0.013658251 -0.006286365 8 1 -0.002096042 -0.000107413 0.001268663 9 6 -0.009432925 0.013644053 -0.006288451 10 1 -0.002096842 0.000104839 0.001269268 11 6 0.049080831 -0.013267489 -0.012365596 12 1 -0.000240639 -0.000760446 0.000093931 13 1 -0.003642151 0.001397323 0.001266183 14 6 0.049053272 0.013318258 -0.012364270 15 1 -0.003636009 -0.001400470 0.001264213 16 1 -0.000243463 0.000759800 0.000094394 ------------------------------------------------------------------- Cartesian Forces: Max 0.049080831 RMS 0.015586014 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 = 0.000016343 at pt 28 Maximum DWI gradient std dev = 0.006481788 at pt 35 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 = 0.27101 NET REACTION COORDINATE UP TO THIS POINT = 0.95732 # 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 1.439872 -0.728424 -0.226900 2 1 0 2.109704 -1.203835 0.470135 3 1 0 1.424070 -1.210174 -1.187977 4 6 0 1.439120 0.729956 -0.226946 5 1 0 2.108372 1.206144 0.470110 6 1 0 1.422741 1.211671 -1.188029 7 6 0 -1.248327 0.672381 -0.286941 8 1 0 -1.810652 1.205518 -1.030740 9 6 0 -1.247541 -0.673774 -0.286927 10 1 0 -1.809229 -1.207583 -1.030723 11 6 0 -0.301224 1.397770 0.500270 12 1 0 -0.287107 2.469742 0.395175 13 1 0 -0.141840 1.076244 1.515145 14 6 0 -0.299541 -1.398028 0.500279 15 1 0 -0.140618 -1.076332 1.515176 16 1 0 -0.284208 -2.469988 0.395213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077288 0.000000 3 H 1.075176 1.794288 0.000000 4 C 1.458381 2.162211 2.165159 0.000000 5 H 2.162237 2.409980 3.009339 1.077284 0.000000 6 H 2.165186 3.009334 2.421846 1.075172 1.794309 7 C 3.031877 3.920425 3.390810 2.688734 3.482163 8 H 3.866807 4.840124 4.040262 3.381311 4.196582 9 C 2.688638 3.482126 2.870039 3.031865 3.920376 10 H 3.381180 4.196502 3.237122 3.866767 4.840060 11 C 2.842690 3.547088 3.553617 2.000904 2.417391 12 H 3.687505 4.386968 4.356177 2.528586 2.709357 13 H 2.965360 3.370499 3.871260 2.377863 2.484437 14 C 2.000678 2.417247 2.419986 2.842555 3.546924 15 H 2.377775 2.484415 3.126211 2.965340 3.370432 16 H 2.528343 2.709165 2.647987 3.687355 4.386798 6 7 8 9 10 6 H 0.000000 7 C 2.870087 0.000000 8 H 3.237222 1.074095 0.000000 9 C 3.390766 1.346155 2.098115 0.000000 10 H 4.040194 2.098116 2.413102 1.074095 0.000000 11 C 2.420133 1.429299 2.158547 2.409665 3.377260 12 H 2.648180 2.149355 2.439812 3.356990 4.227618 13 H 3.126244 2.152889 3.046830 2.744558 3.804931 14 C 3.553473 2.409669 3.377266 1.429315 2.158563 15 H 3.871222 2.744566 3.804936 2.152883 3.046816 16 H 4.356024 3.356985 4.227614 2.149351 2.439805 11 12 13 14 15 11 C 0.000000 12 H 1.077204 0.000000 13 H 1.076453 1.793675 0.000000 14 C 2.795798 3.869217 2.678964 0.000000 15 H 2.678994 3.721626 2.152577 1.076457 0.000000 16 H 3.869222 4.939731 3.721597 1.077206 1.793659 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): 4.4504159 3.9261026 2.4880063 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 229.7714878439 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= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= 0.000113 0.000000 0.000051 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.631375724 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0031 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= 5.54D-02 7.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.49D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047074481 -0.028512350 0.021704227 2 1 0.002976544 0.001473662 -0.002125840 3 1 0.002740706 0.001113006 -0.000225195 4 6 -0.047117213 0.028469429 0.021708856 5 1 0.002980652 -0.001470949 -0.002127163 6 1 0.002743907 -0.001110510 -0.000225670 7 6 -0.008406763 -0.012129097 -0.007443698 8 1 -0.002707301 0.000103476 0.001811189 9 6 -0.008416183 0.012116804 -0.007445548 10 1 -0.002707692 -0.000106837 0.001811736 11 6 0.055519273 -0.014784997 -0.014503845 12 1 0.000456335 -0.000928970 -0.000221014 13 1 -0.003468068 0.001460629 0.001002986 14 6 0.055489806 0.014841431 -0.014502057 15 1 -0.003462708 -0.001463698 0.001001347 16 1 0.000453184 0.000928973 -0.000220311 ------------------------------------------------------------------- Cartesian Forces: Max 0.055519273 RMS 0.017483146 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 = 0.000014963 at pt 19 Maximum DWI gradient std dev = 0.005094906 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27116 NET REACTION COORDINATE UP TO THIS POINT = 1.22847 # 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 1.424047 -0.737531 -0.219609 2 1 0 2.120254 -1.198484 0.462840 3 1 0 1.433114 -1.206033 -1.188753 4 6 0 1.423281 0.739049 -0.219655 5 1 0 2.118936 1.200803 0.462812 6 1 0 1.431796 1.207538 -1.188806 7 6 0 -1.250805 0.668746 -0.289410 8 1 0 -1.821873 1.206391 -1.023047 9 6 0 -1.250022 -0.670142 -0.289396 10 1 0 -1.820451 -1.208470 -1.023027 11 6 0 -0.282816 1.392877 0.495273 12 1 0 -0.284133 2.466077 0.393751 13 1 0 -0.154286 1.081542 1.519034 14 6 0 -0.281143 -1.393117 0.495282 15 1 0 -0.153045 -1.081641 1.519058 16 1 0 -0.281246 -2.466323 0.393792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078388 0.000000 3 H 1.076483 1.788849 0.000000 4 C 1.476581 2.169240 2.173153 0.000000 5 H 2.169265 2.399287 2.998479 1.078384 0.000000 6 H 2.173177 2.998475 2.413572 1.076480 1.788867 7 C 3.022800 3.926381 3.395149 2.675920 3.493434 8 H 3.867860 4.850943 4.054897 3.375630 4.211625 9 C 2.675827 3.493389 2.880146 3.022786 3.926338 10 H 3.375504 4.211539 3.257784 3.867821 4.850885 11 C 2.821892 3.534254 3.540437 1.961984 2.409639 12 H 3.682010 4.383476 4.351741 2.504826 2.716694 13 H 2.970360 3.389335 3.883935 2.372563 2.509455 14 C 1.961768 2.409491 2.410322 2.821760 3.534099 15 H 2.372465 2.509410 3.140639 2.970326 3.389263 16 H 2.504596 2.716503 2.651756 3.681866 4.383315 6 7 8 9 10 6 H 0.000000 7 C 2.880202 0.000000 8 H 3.257889 1.073966 0.000000 9 C 3.395109 1.338888 2.094429 0.000000 10 H 4.054836 2.094429 2.414861 1.073966 0.000000 11 C 2.410470 1.441213 2.169969 2.409821 3.381799 12 H 2.651946 2.152107 2.441060 3.351940 4.227273 13 H 3.140689 2.154814 3.042796 2.745807 3.805567 14 C 3.540300 2.409827 3.381806 1.441228 2.169983 15 H 3.883889 2.745813 3.805572 2.154808 3.042783 16 H 4.351596 3.351935 4.227268 2.152101 2.441050 11 12 13 14 15 11 C 0.000000 12 H 1.077992 0.000000 13 H 1.077746 1.788871 0.000000 14 C 2.785994 3.860531 2.681062 0.000000 15 H 2.681085 3.724219 2.163183 1.077749 0.000000 16 H 3.860534 4.932401 3.724196 1.077994 1.788855 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): 4.4642694 3.9615563 2.5022939 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 230.0486182499 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000046 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.641495406 A.U. after 10 cycles NFock= 10 Conv=0.63D-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= 5.46D-02 6.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 9.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 2.80D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051037672 -0.028297449 0.023643502 2 1 0.002230178 0.001484018 -0.001890395 3 1 0.001908786 0.001175169 0.000100127 4 6 -0.051080529 0.028250758 0.023648228 5 1 0.002233581 -0.001481936 -0.001891359 6 1 0.001911469 -0.001173326 0.000099887 7 6 -0.006928979 -0.010021758 -0.007891528 8 1 -0.003110251 0.000310859 0.002279769 9 6 -0.006936721 0.010011502 -0.007893133 10 1 -0.003110269 -0.000314682 0.002280224 11 6 0.058878629 -0.015765726 -0.016310689 12 1 0.001116373 -0.001069564 -0.000539355 13 1 -0.003019566 0.001412734 0.000606396 14 6 0.058846913 0.015824557 -0.016308285 15 1 -0.003014902 -0.001415365 0.000605107 16 1 0.001112960 0.001070211 -0.000538495 ------------------------------------------------------------------- Cartesian Forces: Max 0.058878629 RMS 0.018485912 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 = 0.000012720 at pt 45 Maximum DWI gradient std dev = 0.004190908 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 = 0.27119 NET REACTION COORDINATE UP TO THIS POINT = 1.49967 # 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 1.407768 -0.746097 -0.212056 2 1 0 2.127439 -1.193328 0.456745 3 1 0 1.438630 -1.201828 -1.188196 4 6 0 1.406990 0.747600 -0.212100 5 1 0 2.126132 1.195655 0.456713 6 1 0 1.437321 1.203339 -1.188249 7 6 0 -1.252701 0.665915 -0.291865 8 1 0 -1.833970 1.207986 -1.013974 9 6 0 -1.251919 -0.667314 -0.291852 10 1 0 -1.832548 -1.210081 -1.013953 11 6 0 -0.264276 1.387889 0.489917 12 1 0 -0.278867 2.462029 0.391193 13 1 0 -0.164372 1.086399 1.521120 14 6 0 -0.262613 -1.388110 0.489927 15 1 0 -0.163115 -1.086507 1.521140 16 1 0 -0.275993 -2.462272 0.391238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079461 0.000000 3 H 1.077725 1.783356 0.000000 4 C 1.493698 2.175685 2.180375 0.000000 5 H 2.175707 2.388983 2.987693 1.079458 0.000000 6 H 2.180396 2.987688 2.405168 1.077722 1.783373 7 C 3.013012 3.929700 3.396342 2.662140 3.501072 8 H 3.869158 4.860256 4.067859 3.370279 4.224391 9 C 2.662050 3.501021 2.885861 3.012995 3.929660 10 H 3.370158 4.224302 3.275826 3.869120 4.860202 11 C 2.800428 3.519103 3.524569 1.922479 2.398355 12 H 3.674333 4.376785 4.343745 2.478980 2.718827 13 H 2.972132 3.403300 3.891785 2.363898 2.528103 14 C 1.922273 2.398206 2.396878 2.800299 3.518955 15 H 2.363794 2.528040 3.149506 2.972087 3.403222 16 H 2.478764 2.718638 2.650143 3.674197 4.376633 6 7 8 9 10 6 H 0.000000 7 C 2.885922 0.000000 8 H 3.275934 1.073851 0.000000 9 C 3.396305 1.333229 2.092127 0.000000 10 H 4.067803 2.092127 2.418067 1.073851 0.000000 11 C 2.397026 1.452381 2.181282 2.410489 3.386820 12 H 2.650329 2.154286 2.442430 3.347562 4.227618 13 H 3.149568 2.155964 3.037934 2.746841 3.805683 14 C 3.524438 2.410496 3.386827 1.452395 2.181294 15 H 3.891732 2.746846 3.805687 2.155958 3.037922 16 H 4.343608 3.347557 4.227612 2.154279 2.442418 11 12 13 14 15 11 C 0.000000 12 H 1.078766 0.000000 13 H 1.079007 1.783873 0.000000 14 C 2.776000 3.851440 2.682574 0.000000 15 H 2.682590 3.725894 2.172906 1.079011 0.000000 16 H 3.851443 4.924302 3.725876 1.078768 1.783858 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): 4.4795125 4.0012405 2.5176433 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 230.4089120419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000173 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.651904610 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=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= 5.39D-02 5.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 9.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 4.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 3.58D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052857549 -0.026677122 0.024681611 2 1 0.001387128 0.001413189 -0.001551849 3 1 0.001002188 0.001180283 0.000417504 4 6 -0.052899532 0.026629051 0.024686791 5 1 0.001389833 -0.001411840 -0.001552537 6 1 0.001004349 -0.001179185 0.000417493 7 6 -0.005185320 -0.007794082 -0.007848262 8 1 -0.003335792 0.000495362 0.002676956 9 6 -0.005191188 0.007785990 -0.007849672 10 1 -0.003335492 -0.000499411 0.002677307 11 6 0.059692832 -0.016221875 -0.017704472 12 1 0.001724575 -0.001167319 -0.000845644 13 1 -0.002389974 0.001285582 0.000170829 14 6 0.059659019 0.016280375 -0.017701277 15 1 -0.002386046 -0.001287561 0.000169889 16 1 0.001720967 0.001168563 -0.000844669 ------------------------------------------------------------------- Cartesian Forces: Max 0.059692832 RMS 0.018756814 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 = 0.000010302 at pt 45 Maximum DWI gradient std dev = 0.003489807 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 = 0.27121 NET REACTION COORDINATE UP TO THIS POINT = 1.77087 # 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 1.391145 -0.754033 -0.204276 2 1 0 2.131410 -1.188498 0.451946 3 1 0 1.440802 -1.197640 -1.186447 4 6 0 1.390354 0.755521 -0.204318 5 1 0 2.130112 1.190829 0.451913 6 1 0 1.439499 1.199154 -1.186500 7 6 0 -1.254035 0.663758 -0.294257 8 1 0 -1.846691 1.210225 -1.003540 9 6 0 -1.253255 -0.665159 -0.294245 10 1 0 -1.845267 -1.212334 -1.003518 11 6 0 -0.245738 1.382813 0.484181 12 1 0 -0.271454 2.457664 0.387534 13 1 0 -0.171986 1.090743 1.521524 14 6 0 -0.244086 -1.383016 0.484193 15 1 0 -0.170716 -1.090857 1.521540 16 1 0 -0.268594 -2.457901 0.387582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080453 0.000000 3 H 1.078848 1.778020 0.000000 4 C 1.509555 2.181527 2.186770 0.000000 5 H 2.181546 2.379327 2.977273 1.080450 0.000000 6 H 2.186788 2.977268 2.396794 1.078845 1.778036 7 C 3.002533 3.930510 3.394547 2.647509 3.505285 8 H 3.870493 4.868018 4.079078 3.365111 4.234817 9 C 2.647422 3.505231 2.887473 3.002514 3.930472 10 H 3.364995 4.234726 3.291189 3.870455 4.867967 11 C 2.778394 3.501930 3.506302 1.882637 2.383812 12 H 3.664625 4.367196 4.332492 2.451364 2.715978 13 H 2.970684 3.412414 3.894982 2.351980 2.540421 14 C 1.882442 2.383665 2.379968 2.778270 3.501790 15 H 2.351872 2.540344 3.153028 2.970629 3.412331 16 H 2.451161 2.715795 2.643455 3.664497 4.367053 6 7 8 9 10 6 H 0.000000 7 C 2.887538 0.000000 8 H 3.291299 1.073755 0.000000 9 C 3.394511 1.328917 2.091012 0.000000 10 H 4.079025 2.091011 2.422560 1.073754 0.000000 11 C 2.380112 1.462761 2.192294 2.411478 3.392128 12 H 2.643633 2.156016 2.443883 3.343767 4.228570 13 H 3.153099 2.156435 3.032303 2.747609 3.805243 14 C 3.506177 2.411487 3.392137 1.462774 2.192304 15 H 3.894923 2.747613 3.805247 2.156429 3.032293 16 H 4.332363 3.343763 4.228565 2.156008 2.443869 11 12 13 14 15 11 C 0.000000 12 H 1.079494 0.000000 13 H 1.080197 1.778849 0.000000 14 C 2.765830 3.841994 2.683420 0.000000 15 H 2.683428 3.726677 2.181601 1.080200 0.000000 16 H 3.841997 4.915566 3.726665 1.079496 1.778834 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): 4.4964274 4.0449741 2.5340195 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 230.8548327954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000279 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000188 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.662275914 A.U. after 10 cycles NFock= 10 Conv=0.55D-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=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= 5.32D-02 5.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-03 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 8.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 4.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.43D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052926347 -0.024089793 0.024927954 2 1 0.000549394 0.001275708 -0.001155733 3 1 0.000128989 0.001139611 0.000689148 4 6 -0.052966660 0.024042233 0.024933772 5 1 0.000551386 -0.001275065 -0.001156180 6 1 0.000130608 -0.001139217 0.000689350 7 6 -0.003357125 -0.005761674 -0.007479857 8 1 -0.003411070 0.000642145 0.003001407 9 6 -0.003361432 0.005755742 -0.007481113 10 1 -0.003410533 -0.000646233 0.003001652 11 6 0.058490049 -0.016185744 -0.018634249 12 1 0.002248763 -0.001215832 -0.001119509 13 1 -0.001684365 0.001116472 -0.000233729 14 6 0.058454540 0.016241786 -0.018630131 15 1 -0.001681225 -0.001117726 -0.000234335 16 1 0.002245028 0.001217586 -0.001118447 ------------------------------------------------------------------- Cartesian Forces: Max 0.058490049 RMS 0.018452127 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= -0.0020086253 Current lowest Hessian eigenvalue = 0.0015345813 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008277 at pt 45 Maximum DWI gradient std dev = 0.002929582 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 = 0.27121 NET REACTION COORDINATE UP TO THIS POINT = 2.04209 # 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 1.374267 -0.761265 -0.196307 2 1 0 2.132354 -1.184103 0.448508 3 1 0 1.439879 -1.193515 -1.183663 4 6 0 1.373463 0.762738 -0.196347 5 1 0 2.131062 1.186435 0.448473 6 1 0 1.438582 1.195029 -1.183715 7 6 0 -1.254820 0.662148 -0.296561 8 1 0 -1.859845 1.213020 -0.991731 9 6 0 -1.254041 -0.663550 -0.296548 10 1 0 -1.858418 -1.215146 -0.991709 11 6 0 -0.227320 1.377674 0.478066 12 1 0 -0.262027 2.453060 0.382805 13 1 0 -0.177120 1.094565 1.520426 14 6 0 -0.225679 -1.377860 0.478079 15 1 0 -0.175840 -1.094683 1.520440 16 1 0 -0.259181 -2.453289 0.382857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081329 0.000000 3 H 1.079823 1.773017 0.000000 4 C 1.524004 2.186765 2.192289 0.000000 5 H 2.186782 2.370538 2.967451 1.081327 0.000000 6 H 2.192305 2.967447 2.388545 1.079821 1.773031 7 C 2.991363 3.928959 3.389962 2.632116 3.506301 8 H 3.871690 4.874232 4.088573 3.360010 4.242904 9 C 2.632033 3.506245 2.885315 2.991341 3.928922 10 H 3.359899 4.242811 3.303949 3.871651 4.874184 11 C 2.755888 3.483049 3.485959 1.842684 2.366307 12 H 3.653042 4.355035 4.318312 2.422278 2.708418 13 H 2.966155 3.416871 3.893853 2.337033 2.546611 14 C 1.842502 2.366165 2.359969 2.755770 3.482918 15 H 2.336925 2.546526 3.151585 2.966093 3.416783 16 H 2.422092 2.708243 2.632075 3.652922 4.354901 6 7 8 9 10 6 H 0.000000 7 C 2.885381 0.000000 8 H 3.304059 1.073675 0.000000 9 C 3.389927 1.325698 2.090884 0.000000 10 H 4.088523 2.090883 2.428167 1.073674 0.000000 11 C 2.360107 1.472339 2.202851 2.412630 3.397564 12 H 2.632242 2.157439 2.445418 3.340490 4.230069 13 H 3.151661 2.156354 3.025976 2.748113 3.804254 14 C 3.485841 2.412640 3.397573 1.472350 2.202859 15 H 3.893789 2.748117 3.804257 2.156349 3.025966 16 H 4.318192 3.340487 4.230065 2.157430 2.445402 11 12 13 14 15 11 C 0.000000 12 H 1.080155 0.000000 13 H 1.081288 1.773951 0.000000 14 C 2.755535 3.832277 2.683604 0.000000 15 H 2.683606 3.726677 2.189248 1.081291 0.000000 16 H 3.832279 4.906350 3.726670 1.080156 1.773937 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): 4.5151716 4.0925713 2.5513810 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 231.3869097450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000363 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000221 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724240. 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) = -231.672358393 A.U. after 10 cycles NFock= 10 Conv=0.60D-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=4700591. 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 6.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 8.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 2.80D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051545883 -0.020900336 0.024472019 2 1 -0.000203002 0.001097184 -0.000749706 3 1 -0.000623333 0.001072830 0.000893659 4 6 -0.051583939 0.020854810 0.024478531 5 1 -0.000201718 -0.001097133 -0.000749929 6 1 -0.000622242 -0.001073007 0.000894050 7 6 -0.001584542 -0.004072654 -0.006900088 8 1 -0.003361176 0.000741759 0.003249057 9 6 -0.001587818 0.004068752 -0.006901213 10 1 -0.003360497 -0.000745735 0.003249201 11 6 0.055694002 -0.015694619 -0.019061017 12 1 0.002656694 -0.001215159 -0.001344543 13 1 -0.000994574 0.000939382 -0.000565196 14 6 0.055657355 0.015746576 -0.019055912 15 1 -0.000992236 -0.000939946 -0.000565499 16 1 0.002652907 0.001217296 -0.001343415 ------------------------------------------------------------------- Cartesian Forces: Max 0.055694002 RMS 0.017689187 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 = 0.000006852 at pt 33 Maximum DWI gradient std dev = 0.002499956 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 = 0.27123 NET REACTION COORDINATE UP TO THIS POINT = 2.31331 # 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 1.357206 -0.767733 -0.188190 2 1 0 2.130515 -1.180203 0.446434 3 1 0 1.436208 -1.189445 -1.180007 4 6 0 1.356390 0.769191 -0.188228 5 1 0 2.129227 1.182535 0.446399 6 1 0 1.434914 1.190958 -1.180057 7 6 0 -1.255066 0.660968 -0.298758 8 1 0 -1.873292 1.216281 -0.978507 9 6 0 -1.254288 -0.662371 -0.298746 10 1 0 -1.871863 -1.218423 -0.978484 11 6 0 -0.209123 1.372507 0.471586 12 1 0 -0.250745 2.448297 0.377039 13 1 0 -0.179890 1.097921 1.518037 14 6 0 -0.207495 -1.372677 0.471601 15 1 0 -0.178602 -1.098040 1.518050 16 1 0 -0.247914 -2.448517 0.377096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082075 0.000000 3 H 1.080640 1.768462 0.000000 4 C 1.536925 2.191393 2.196873 0.000000 5 H 2.191407 2.362738 2.958337 1.082073 0.000000 6 H 2.196886 2.958333 2.380403 1.080638 1.768474 7 C 2.979493 3.925224 3.382836 2.616033 3.504387 8 H 3.872601 4.878942 4.096451 3.354889 4.248724 9 C 2.615956 3.504331 2.879790 2.979467 3.925187 10 H 3.354783 4.248633 3.314329 3.872561 4.878894 11 C 2.733006 3.462784 3.463881 1.802825 2.346190 12 H 3.639758 4.340648 4.301554 2.392029 2.696522 13 H 2.958807 3.417039 3.888863 2.319387 2.547074 14 C 1.802657 2.346055 2.337337 2.732894 3.462660 15 H 2.319281 2.546985 3.145707 2.958739 3.416948 16 H 2.391860 2.696359 2.616504 3.639647 4.340523 6 7 8 9 10 6 H 0.000000 7 C 2.879855 0.000000 8 H 3.314437 1.073609 0.000000 9 C 3.382801 1.323340 2.091549 0.000000 10 H 4.096403 2.091549 2.434705 1.073608 0.000000 11 C 2.337466 1.481119 2.212835 2.413817 3.402988 12 H 2.616657 2.158682 2.447045 3.337670 4.232056 13 H 3.145784 2.155847 3.018998 2.748393 3.802741 14 C 3.463770 2.413828 3.402998 1.481129 2.212840 15 H 3.888795 2.748395 3.802743 2.155842 3.018991 16 H 4.301443 3.337669 4.232052 2.158673 2.447027 11 12 13 14 15 11 C 0.000000 12 H 1.080738 0.000000 13 H 1.082271 1.769297 0.000000 14 C 2.745184 3.822388 2.683215 0.000000 15 H 2.683211 3.726073 2.195962 1.082273 0.000000 16 H 3.822390 4.896815 3.726070 1.080740 1.769284 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): 4.5358234 4.1438233 2.5696745 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 232.0040293934 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= 5.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000429 0.000000 0.000298 Rot= 1.000000 0.000000 -0.000253 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681946810 A.U. after 10 cycles NFock= 10 Conv=0.49D-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=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= 5.20D-02 6.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 9.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048908699 -0.017380350 0.023376343 2 1 -0.000816367 0.000905230 -0.000373423 3 1 -0.001197141 0.000999042 0.001022300 4 6 -0.048944038 0.017338143 0.023383490 5 1 -0.000815745 -0.000905612 -0.000373440 6 1 -0.001196521 -0.000999609 0.001022849 7 6 0.000031444 -0.002755052 -0.006181388 8 1 -0.003208330 0.000789702 0.003414186 9 6 0.000028635 0.002752956 -0.006182387 10 1 -0.003207611 -0.000793442 0.003414239 11 6 0.051602999 -0.014777563 -0.018950648 12 1 0.002923299 -0.001168752 -0.001510458 13 1 -0.000389472 0.000780443 -0.000803878 14 6 0.051565907 0.014824169 -0.018944580 15 1 -0.000387901 -0.000780429 -0.000803918 16 1 0.002919541 0.001171123 -0.001509289 ------------------------------------------------------------------- Cartesian Forces: Max 0.051602999 RMS 0.016542692 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 = 0.000006002 at pt 29 Maximum DWI gradient std dev = 0.002210751 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 = 0.27124 NET REACTION COORDINATE UP TO THIS POINT = 2.58455 # 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 1.340022 -0.773387 -0.179963 2 1 0 2.126180 -1.176796 0.445677 3 1 0 1.430199 -1.185358 -1.175635 4 6 0 1.339193 0.774831 -0.179998 5 1 0 2.124893 1.179126 0.445642 6 1 0 1.428907 1.186868 -1.175683 7 6 0 -1.254777 0.660117 -0.300840 8 1 0 -1.886953 1.219915 -0.963784 9 6 0 -1.254000 -0.661521 -0.300828 10 1 0 -1.885520 -1.222072 -0.963761 11 6 0 -0.191234 1.367354 0.464759 12 1 0 -0.237781 2.443450 0.370249 13 1 0 -0.180514 1.100934 1.514572 14 6 0 -0.189620 -1.367507 0.464777 15 1 0 -0.179221 -1.101052 1.514585 16 1 0 -0.234966 -2.443660 0.370312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082686 0.000000 3 H 1.081302 1.764402 0.000000 4 C 1.548218 2.195373 2.200435 0.000000 5 H 2.195384 2.355922 2.949903 1.082684 0.000000 6 H 2.200446 2.949899 2.372227 1.081301 1.764413 7 C 2.966905 3.919491 3.373447 2.599316 3.499825 8 H 3.873111 4.882216 4.102891 3.349692 4.252417 9 C 2.599245 3.499771 2.871344 2.966877 3.919454 10 H 3.349593 4.252329 3.322684 3.873070 4.882169 11 C 2.709831 3.441434 3.440389 1.763237 2.323842 12 H 3.624947 4.324370 4.282542 2.360913 2.680752 13 H 2.948993 3.413418 3.880559 2.299439 2.542366 14 C 1.763086 2.323718 2.312562 2.709726 3.441319 15 H 2.299338 2.542277 3.136020 2.948920 3.413325 16 H 2.360762 2.680604 2.597316 3.624845 4.324255 6 7 8 9 10 6 H 0.000000 7 C 2.871407 0.000000 8 H 3.322788 1.073552 0.000000 9 C 3.373412 1.321639 2.092831 0.000000 10 H 4.102844 2.092830 2.441987 1.073552 0.000000 11 C 2.312679 1.489110 2.222146 2.414939 3.408283 12 H 2.597452 2.159842 2.448765 3.335250 4.234463 13 H 3.136095 2.155013 3.011368 2.748509 3.800728 14 C 3.440286 2.414951 3.408295 1.489118 2.222149 15 H 3.880489 2.748510 3.800730 2.155009 3.011362 16 H 4.282442 3.335250 4.234459 2.159832 2.448745 11 12 13 14 15 11 C 0.000000 12 H 1.081241 0.000000 13 H 1.083144 1.764965 0.000000 14 C 2.734861 3.812433 2.682416 0.000000 15 H 2.682406 3.725108 2.201986 1.083145 0.000000 16 H 3.812434 4.887110 3.725109 1.081242 1.764954 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): 4.5584192 4.1985222 2.5888421 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 232.7041629608 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= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000480 0.000000 0.000359 Rot= 1.000000 0.000000 -0.000284 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690855378 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0034 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= 5.15D-02 6.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.49D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045105029 -0.013717759 0.021677383 2 1 -0.001259445 0.000723552 -0.000054885 3 1 -0.001563003 0.000931462 0.001074159 4 6 -0.045137188 0.013680020 0.021684985 5 1 -0.001259399 -0.000724190 -0.000054723 6 1 -0.001562758 -0.000932222 0.001074828 7 6 0.001417338 -0.001771607 -0.005366588 8 1 -0.002970775 0.000784882 0.003489573 9 6 0.001414507 0.001771031 -0.005367445 10 1 -0.002970120 -0.000788286 0.003489547 11 6 0.046399559 -0.013447008 -0.018270403 12 1 0.003032081 -0.001080756 -0.001612316 13 1 0.000086003 0.000656864 -0.000944826 14 6 0.046362900 0.013487250 -0.018263503 15 1 0.000086890 -0.000656429 -0.000944649 16 1 0.003028442 0.001083196 -0.001611137 ------------------------------------------------------------------- Cartesian Forces: Max 0.046399559 RMS 0.015050387 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 = 0.000005732 at pt 29 Maximum DWI gradient std dev = 0.002087659 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 = 0.27125 NET REACTION COORDINATE UP TO THIS POINT = 2.85580 # 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 1.322760 -0.778170 -0.171655 2 1 0 2.119643 -1.173813 0.446159 3 1 0 1.422297 -1.181120 -1.170687 4 6 0 1.321920 0.779599 -0.171687 5 1 0 2.118355 1.176140 0.446126 6 1 0 1.421005 1.182626 -1.170732 7 6 0 -1.253949 0.659515 -0.302797 8 1 0 -1.900818 1.223831 -0.947398 9 6 0 -1.253174 -0.660918 -0.302785 10 1 0 -1.899382 -1.226003 -0.947375 11 6 0 -0.173728 1.362265 0.457596 12 1 0 -0.223304 2.438589 0.362397 13 1 0 -0.179283 1.103797 1.510229 14 6 0 -0.172128 -1.362403 0.457617 15 1 0 -0.177987 -1.103912 1.510243 16 1 0 -0.220506 -2.438787 0.362465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083166 0.000000 3 H 1.081823 1.760834 0.000000 4 C 1.557769 2.198616 2.202838 0.000000 5 H 2.198625 2.349952 2.941981 1.083165 0.000000 6 H 2.202846 2.941978 2.363747 1.081822 1.760843 7 C 2.953569 3.911924 3.362062 2.581997 3.492882 8 H 3.873144 4.884138 4.108131 3.344414 4.254167 9 C 2.581933 3.492832 2.860421 2.953538 3.911887 10 H 3.344323 4.254083 3.329479 3.873102 4.884092 11 C 2.686428 3.419265 3.415759 1.724082 2.299657 12 H 3.608748 4.306491 4.261531 2.329208 2.661608 13 H 2.937119 3.406583 3.869524 2.277620 2.533119 14 C 1.723950 2.299546 2.286138 2.686331 3.419159 15 H 2.277528 2.533035 3.123180 2.937043 3.406489 16 H 2.329078 2.661477 2.575089 3.608657 4.306387 6 7 8 9 10 6 H 0.000000 7 C 2.860479 0.000000 8 H 3.329578 1.073500 0.000000 9 C 3.362027 1.320433 2.094576 0.000000 10 H 4.108084 2.094575 2.449835 1.073500 0.000000 11 C 2.286241 1.496306 2.230698 2.415917 3.413350 12 H 2.575204 2.160976 2.450562 3.333174 4.237214 13 H 3.123249 2.153917 3.003002 2.748542 3.798227 14 C 3.415665 2.415930 3.413362 1.496313 2.230698 15 H 3.869452 2.748542 3.798228 2.153913 3.002998 16 H 4.261442 3.333175 4.237211 2.160967 2.450541 11 12 13 14 15 11 C 0.000000 12 H 1.081663 0.000000 13 H 1.083915 1.761002 0.000000 14 C 2.724669 3.802529 2.681452 0.000000 15 H 2.681438 3.724100 2.207709 1.083916 0.000000 16 H 3.802530 4.877377 3.724106 1.081664 1.760992 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): 4.5829857 4.2564928 2.6088282 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 233.4851558507 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= 5.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000519 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000315 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724324. 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) = -231.698899065 A.U. after 9 cycles NFock= 9 Conv=0.90D-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=4700705. 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= 5.10D-02 6.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.48D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040139359 -0.010039420 0.019389423 2 1 -0.001516506 0.000568852 0.000188989 3 1 -0.001712929 0.000874932 0.001052232 4 6 -0.040167736 0.010007215 0.019397163 5 1 -0.001516914 -0.000569573 0.000189294 6 1 -0.001712937 -0.000875696 0.001052971 7 6 0.002512283 -0.001060097 -0.004477958 8 1 -0.002661783 0.000727550 0.003465442 9 6 0.002509056 0.001060696 -0.004478648 10 1 -0.002661285 -0.000730527 0.003465360 11 6 0.040172832 -0.011695727 -0.016987099 12 1 0.002973178 -0.000954229 -0.001648531 13 1 0.000407123 0.000578018 -0.000990981 14 6 0.040137753 0.011728773 -0.016979638 15 1 0.000407453 -0.000577342 -0.000990639 16 1 0.002969770 0.000956575 -0.001647380 ------------------------------------------------------------------- Cartesian Forces: Max 0.040172832 RMS 0.013221589 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 = 0.000005802 at pt 19 Maximum DWI gradient std dev = 0.002177445 at pt 36 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 = 0.27126 NET REACTION COORDINATE UP TO THIS POINT = 3.12706 # 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 1.305469 -0.781991 -0.163285 2 1 0 2.111182 -1.171117 0.447804 3 1 0 1.412949 -1.176524 -1.165275 4 6 0 1.304616 0.783406 -0.163313 5 1 0 2.109891 1.173441 0.447773 6 1 0 1.411657 1.178026 -1.165315 7 6 0 -1.252560 0.659096 -0.304615 8 1 0 -1.914984 1.227943 -0.929041 9 6 0 -1.251786 -0.660499 -0.304604 10 1 0 -1.913545 -1.230131 -0.929019 11 6 0 -0.156688 1.357317 0.450092 12 1 0 -0.207441 2.433792 0.353334 13 1 0 -0.176541 1.106803 1.505175 14 6 0 -0.155103 -1.357442 0.450116 15 1 0 -0.175244 -1.106915 1.505190 16 1 0 -0.204661 -2.433977 0.353409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083523 0.000000 3 H 1.082216 1.757720 0.000000 4 C 1.565397 2.200949 2.203858 0.000000 5 H 2.200954 2.344559 2.934277 1.083522 0.000000 6 H 2.203862 2.934274 2.354550 1.082216 1.757727 7 C 2.939425 3.902637 3.348906 2.564092 3.483779 8 H 3.872665 4.884793 4.112469 3.339128 4.254198 9 C 2.564037 3.483734 2.847429 2.939391 3.902599 10 H 3.339047 4.254122 3.335304 3.872622 4.884747 11 C 2.662850 3.396501 3.390209 1.685541 2.274026 12 H 3.591246 4.287226 4.238657 2.297175 2.639589 13 H 2.923637 3.397150 3.856340 2.254387 2.519982 14 C 1.685430 2.273933 2.258540 2.662763 3.396406 15 H 2.254306 2.519907 3.107827 2.923560 3.397057 16 H 2.297069 2.639480 2.550343 3.591167 4.287134 6 7 8 9 10 6 H 0.000000 7 C 2.847481 0.000000 8 H 3.335395 1.073452 0.000000 9 C 3.348870 1.319596 2.096656 0.000000 10 H 4.112424 2.096655 2.458075 1.073452 0.000000 11 C 2.258626 1.502675 2.238381 2.416690 3.418096 12 H 2.550436 2.162109 2.452399 3.331393 4.240230 13 H 3.107887 2.152579 2.993704 2.748602 3.795227 14 C 3.390126 2.416703 3.418109 1.502679 2.238378 15 H 3.856269 2.748600 3.795225 2.152576 2.993701 16 H 4.238582 3.331395 4.240229 2.162100 2.452377 11 12 13 14 15 11 C 0.000000 12 H 1.082005 0.000000 13 H 1.084597 1.757438 0.000000 14 C 2.714759 3.792830 2.680693 0.000000 15 H 2.680674 3.723494 2.213718 1.084598 0.000000 16 H 3.792830 4.867770 3.723504 1.082006 1.757431 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): 4.6095633 4.3176184 2.6295783 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 234.3453064539 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000551 0.000000 0.000496 Rot= 1.000000 0.000000 -0.000347 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724384. 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) = -231.705882654 A.U. after 9 cycles NFock= 9 Conv=0.76D-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=4700789. 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= 5.06D-02 6.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.75D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033952342 -0.006444041 0.016511466 2 1 -0.001580266 0.000449668 0.000349605 3 1 -0.001652334 0.000824928 0.000961009 4 6 -0.033976049 0.006418360 0.016518846 5 1 -0.001580965 -0.000450313 0.000350004 6 1 -0.001652456 -0.000825534 0.000961758 7 6 0.003250525 -0.000556481 -0.003523150 8 1 -0.002288454 0.000617059 0.003326889 9 6 0.003246677 0.000557868 -0.003523624 10 1 -0.002288205 -0.000619538 0.003326774 11 6 0.032950503 -0.009499058 -0.015067222 12 1 0.002739907 -0.000790595 -0.001618492 13 1 0.000564045 0.000547471 -0.000948614 14 6 0.032918569 0.009524262 -0.015059658 15 1 0.000563978 -0.000546741 -0.000948165 16 1 0.002736868 0.000792684 -0.001617424 ------------------------------------------------------------------- Cartesian Forces: Max 0.033976049 RMS 0.011047481 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 = 0.000006118 at pt 19 Maximum DWI gradient std dev = 0.002582710 at pt 72 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 = 0.27125 NET REACTION COORDINATE UP TO THIS POINT = 3.39831 # 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 1.288221 -0.784677 -0.154856 2 1 0 2.101041 -1.168492 0.450574 3 1 0 1.402618 -1.171263 -1.159476 4 6 0 1.287356 0.786080 -0.154881 5 1 0 2.099744 1.170812 0.450546 6 1 0 1.401325 1.172762 -1.159512 7 6 0 -1.250554 0.658815 -0.306263 8 1 0 -1.929711 1.232150 -0.908130 9 6 0 -1.249783 -0.660217 -0.306253 10 1 0 -1.928271 -1.234354 -0.908109 11 6 0 -0.140240 1.352648 0.442199 12 1 0 -0.190261 2.429170 0.342689 13 1 0 -0.172689 1.110446 1.499534 14 6 0 -0.138672 -1.352761 0.442227 15 1 0 -0.171394 -1.110553 1.499553 16 1 0 -0.187499 -2.429343 0.342770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083760 0.000000 3 H 1.082495 1.755011 0.000000 4 C 1.570758 2.202047 2.203109 0.000000 5 H 2.202049 2.339304 2.926340 1.083759 0.000000 6 H 2.203110 2.926337 2.344026 1.082495 1.755015 7 C 2.924375 3.891663 3.334138 2.545604 3.472664 8 H 3.871704 4.884272 4.116307 3.334049 4.252796 9 C 2.545559 3.472628 2.832735 2.924340 3.891625 10 H 3.333979 4.252729 3.340956 3.871662 4.884227 11 C 2.639154 3.373359 3.363912 1.647887 2.247368 12 H 3.572433 4.266717 4.213892 2.265099 2.615191 13 H 2.909082 3.385812 3.841631 2.230255 2.503593 14 C 1.647802 2.247296 2.230240 2.639079 3.373277 15 H 2.230189 2.503532 3.090572 2.909007 3.385722 16 H 2.265019 2.615107 2.523486 3.572367 4.266640 6 7 8 9 10 6 H 0.000000 7 C 2.832779 0.000000 8 H 3.341036 1.073411 0.000000 9 C 3.334102 1.319033 2.098955 0.000000 10 H 4.116263 2.098954 2.466504 1.073411 0.000000 11 C 2.230305 1.508111 2.245020 2.417208 3.422421 12 H 2.523552 2.163219 2.454199 3.329869 4.243417 13 H 3.090620 2.150969 2.983083 2.748863 3.791688 14 C 3.363841 2.417221 3.422433 1.508113 2.245015 15 H 3.841562 2.748858 3.791684 2.150966 2.983081 16 H 4.213832 3.329873 4.243417 2.163211 2.454176 11 12 13 14 15 11 C 0.000000 12 H 1.082268 0.000000 13 H 1.085206 1.754318 0.000000 14 C 2.705410 3.783593 2.680755 0.000000 15 H 2.680733 3.724021 2.221000 1.085206 0.000000 16 H 3.783593 4.858515 3.724035 1.082269 1.754313 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): 4.6382105 4.3818388 2.6510071 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 235.2832101954 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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000585 0.000000 0.000576 Rot= 1.000000 0.000000 -0.000383 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724466. 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) = -231.711597517 A.U. after 9 cycles NFock= 9 Conv=0.67D-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=4700891. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 5.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 9.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-10 3.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 2.68D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026455597 -0.003055963 0.013041948 2 1 -0.001446526 0.000365621 0.000423366 3 1 -0.001393286 0.000766239 0.000805769 4 6 -0.026473345 0.003037665 0.013048250 5 1 -0.001447315 -0.000366062 0.000423796 6 1 -0.001393380 -0.000766563 0.000806446 7 6 0.003536679 -0.000204817 -0.002498425 8 1 -0.001849371 0.000449469 0.003048904 9 6 0.003532174 0.000206518 -0.002498620 10 1 -0.001849447 -0.000451378 0.003048789 11 6 0.024752141 -0.006826014 -0.012484090 12 1 0.002324951 -0.000590378 -0.001519920 13 1 0.000557320 0.000564636 -0.000825277 14 6 0.024725486 0.006842998 -0.012477135 15 1 0.000557057 -0.000564036 -0.000824790 16 1 0.002322460 0.000592064 -0.001519010 ------------------------------------------------------------------- Cartesian Forces: Max 0.026473345 RMS 0.008517042 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 = 0.000006548 at pt 19 Maximum DWI gradient std dev = 0.003580303 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 = 0.27122 NET REACTION COORDINATE UP TO THIS POINT = 3.66954 # 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 1.271201 -0.785876 -0.146351 2 1 0 2.089455 -1.165578 0.454546 3 1 0 1.391906 -1.164855 -1.153315 4 6 0 1.270325 0.787268 -0.146371 5 1 0 2.088152 1.167895 0.454522 6 1 0 1.390613 1.166353 -1.153345 7 6 0 -1.247824 0.658636 -0.307645 8 1 0 -1.945596 1.236266 -0.883516 9 6 0 -1.247057 -0.660037 -0.307634 10 1 0 -1.944157 -1.238487 -0.883496 11 6 0 -0.124649 1.348576 0.433774 12 1 0 -0.171761 2.424965 0.329535 13 1 0 -0.168278 1.115745 1.493381 14 6 0 -0.123099 -1.348679 0.433806 15 1 0 -0.166986 -1.115848 1.493403 16 1 0 -0.169019 -2.425125 0.329623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083878 0.000000 3 H 1.082669 1.752653 0.000000 4 C 1.573144 2.201291 2.199887 0.000000 5 H 2.201290 2.333473 2.917468 1.083877 0.000000 6 H 2.199885 2.917464 2.331209 1.082669 1.752655 7 C 2.908285 3.878933 3.317899 2.526585 3.459621 8 H 3.870433 4.882714 4.120327 3.329734 4.250428 9 C 2.526553 3.459595 2.816761 2.908249 3.878896 10 H 3.329680 4.250376 3.347767 3.870392 4.882671 11 C 2.615497 3.350172 3.337083 1.611703 2.220262 12 H 3.552197 4.245082 4.186969 2.233417 2.589025 13 H 2.894302 3.373569 3.826266 2.205961 2.484638 14 C 1.611646 2.220215 2.201815 2.615436 3.350105 15 H 2.205914 2.484597 3.072078 2.894231 3.373485 16 H 2.233366 2.588971 2.494769 3.552148 4.245022 6 7 8 9 10 6 H 0.000000 7 C 2.816795 0.000000 8 H 3.347833 1.073391 0.000000 9 C 3.317865 1.318674 2.101324 0.000000 10 H 4.120287 2.101323 2.474754 1.073391 0.000000 11 C 2.201856 1.512362 2.250269 2.417439 3.426178 12 H 2.494804 2.164215 2.455807 3.328586 4.246612 13 H 3.072110 2.148968 2.970357 2.749695 3.787571 14 C 3.337029 2.417451 3.426189 1.512363 2.250262 15 H 3.826203 2.749687 3.787564 2.148965 2.970358 16 H 4.186928 3.328591 4.246613 2.164209 2.455786 11 12 13 14 15 11 C 0.000000 12 H 1.082451 0.000000 13 H 1.085763 1.751744 0.000000 14 C 2.697255 3.775398 2.682932 0.000000 15 H 2.682907 3.727193 2.231593 1.085763 0.000000 16 H 3.775399 4.850091 3.727210 1.082451 1.751741 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): 4.6689000 4.4490169 2.6728368 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 236.2943485823 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= 5.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000631 0.000000 0.000672 Rot= 1.000000 0.000000 -0.000428 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.715831531 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0024 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 5.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 8.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-10 2.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 2.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017621051 -0.000141145 0.009020538 2 1 -0.001112721 0.000304342 0.000409665 3 1 -0.000951649 0.000668628 0.000594149 4 6 -0.017631245 0.000130776 0.009024826 5 1 -0.001113352 -0.000304503 0.000410039 6 1 -0.000951589 -0.000668606 0.000594651 7 6 0.003199479 0.000041596 -0.001392622 8 1 -0.001327913 0.000214683 0.002586764 9 6 0.003194586 -0.000040196 -0.001392451 10 1 -0.001328362 -0.000215946 0.002586699 11 6 0.015715422 -0.003676334 -0.009247006 12 1 0.001718431 -0.000357226 -0.001344998 13 1 0.000398315 0.000624075 -0.000632335 14 6 0.015696828 0.003685249 -0.009241670 15 1 0.000398105 -0.000623775 -0.000631895 16 1 0.001716716 0.000358383 -0.001344355 ------------------------------------------------------------------- Cartesian Forces: Max 0.017631245 RMS 0.005655010 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 = 0.000006792 at pt 28 Maximum DWI gradient std dev = 0.006110849 at pt 73 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 = 0.27109 NET REACTION COORDINATE UP TO THIS POINT = 3.94063 # 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 1.255131 -0.784841 -0.137697 2 1 0 2.076880 -1.161727 0.460181 3 1 0 1.382259 -1.156481 -1.146688 4 6 0 1.254248 0.786225 -0.137714 5 1 0 2.075570 1.164044 0.460161 6 1 0 1.380967 1.157982 -1.146713 7 6 0 -1.244267 0.658527 -0.308373 8 1 0 -1.964114 1.239693 -0.852764 9 6 0 -1.243506 -0.659926 -0.308361 10 1 0 -1.962682 -1.241931 -0.852744 11 6 0 -0.110675 1.346105 0.424337 12 1 0 -0.152100 2.421938 0.311130 13 1 0 -0.164405 1.125637 1.486687 14 6 0 -0.109142 -1.346201 0.424375 15 1 0 -0.163113 -1.125739 1.486714 16 1 0 -0.149376 -2.422085 0.311225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083869 0.000000 3 H 1.082747 1.750587 0.000000 4 C 1.571066 2.197435 2.192834 0.000000 5 H 2.197432 2.325772 2.906455 1.083869 0.000000 6 H 2.192831 2.906450 2.314463 1.082746 1.750586 7 C 2.891268 3.864455 3.300858 2.507590 3.444925 8 H 3.869573 4.880602 4.126288 3.327879 4.248357 9 C 2.507572 3.444912 2.800714 2.891236 3.864422 10 H 3.327844 4.248325 3.358918 3.869538 4.880565 11 C 2.592728 3.328047 3.310574 1.578727 2.194104 12 H 3.530605 4.222940 4.157472 2.203368 2.562619 13 H 2.881602 3.362901 3.812465 2.183220 2.464288 14 C 1.578699 2.194084 2.174513 2.592685 3.327999 15 H 2.183195 2.464271 3.053510 2.881542 3.362829 16 H 2.203347 2.562597 2.464380 3.530575 4.222901 6 7 8 9 10 6 H 0.000000 7 C 2.800736 0.000000 8 H 3.358966 1.073451 0.000000 9 C 3.300830 1.318453 2.103379 0.000000 10 H 4.126256 2.103378 2.481624 1.073451 0.000000 11 C 2.174530 1.514813 2.253341 2.417502 3.429110 12 H 2.464383 2.164770 2.456776 3.327585 4.249322 13 H 3.053525 2.146283 2.953810 2.752252 3.783135 14 C 3.310540 2.417511 3.429119 1.514813 2.253334 15 H 3.812414 2.752241 3.783124 2.146281 2.953813 16 H 4.157453 3.327590 4.249325 2.164766 2.456759 11 12 13 14 15 11 C 0.000000 12 H 1.082565 0.000000 13 H 1.086315 1.749994 0.000000 14 C 2.692307 3.770085 2.691012 0.000000 15 H 2.690987 3.737396 2.251377 1.086315 0.000000 16 H 3.770086 4.844023 3.737415 1.082565 1.749993 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): 4.7005201 4.5177625 2.6935773 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 237.3440178027 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= 5.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000711 0.000000 0.000778 Rot= 1.000000 0.000000 -0.000484 0.000000 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724522. 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) = -231.718420596 A.U. after 9 cycles NFock= 9 Conv=0.78D-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=4700967. 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 5.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 8.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-10 2.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.42D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007848079 0.001575684 0.004688823 2 1 -0.000595551 0.000228241 0.000316597 3 1 -0.000361463 0.000475682 0.000345782 4 6 -0.007849866 -0.001578395 0.004690236 5 1 -0.000595762 -0.000228154 0.000316797 6 1 -0.000361194 -0.000475359 0.000345995 7 6 0.001898158 0.000227425 -0.000215645 8 1 -0.000674362 -0.000101816 0.001862033 9 6 0.001893796 -0.000227213 -0.000215010 10 1 -0.000675143 0.000101297 0.001862092 11 6 0.006533298 -0.000241445 -0.005525914 12 1 0.000923905 -0.000117159 -0.001070816 13 1 0.000131677 0.000702898 -0.000403661 14 6 0.006525568 0.000243613 -0.005523350 15 1 0.000131811 -0.000703015 -0.000403370 16 1 0.000923207 0.000117716 -0.001070590 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849866 RMS 0.002666112 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 = 0.000005896 at pt 28 Maximum DWI gradient std dev = 0.014660861 at pt 74 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 = 0.27019 NET REACTION COORDINATE UP TO THIS POINT = 4.21082 # 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 1.244753 -0.781213 -0.129089 2 1 0 2.066226 -1.156713 0.469833 3 1 0 1.381255 -1.146313 -1.139274 4 6 0 1.243871 0.782598 -0.129105 5 1 0 2.064917 1.159035 0.469815 6 1 0 1.379973 1.147829 -1.139297 7 6 0 -1.241424 0.658424 -0.306281 8 1 0 -1.987599 1.239595 -0.814326 9 6 0 -1.240674 -0.659825 -0.306267 10 1 0 -1.986186 -1.241856 -0.814301 11 6 0 -0.101634 1.349757 0.412351 12 1 0 -0.135113 2.423675 0.278338 13 1 0 -0.164057 1.151287 1.479236 14 6 0 -0.100110 -1.349852 0.412393 15 1 0 -0.162751 -1.151400 1.479269 16 1 0 -0.132393 -2.423814 0.278432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083756 0.000000 3 H 1.082776 1.748862 0.000000 4 C 1.563812 2.189960 2.181746 0.000000 5 H 2.189958 2.315748 2.893301 1.083756 0.000000 6 H 2.181744 2.893295 2.294143 1.082776 1.748861 7 C 2.878372 3.851964 3.290805 2.494695 3.432904 8 H 3.873153 4.881071 4.140933 3.334782 4.251869 9 C 2.494689 3.432902 2.793758 2.878356 3.851945 10 H 3.334768 4.251858 3.384434 3.873135 4.881051 11 C 2.578168 3.314410 3.291940 1.557314 2.175688 12 H 3.513024 4.207345 4.129627 2.181912 2.544821 13 H 2.882015 3.364509 3.810978 2.169090 2.446899 14 C 1.557309 2.175687 2.154888 2.578149 3.314386 15 H 2.169083 2.446902 3.039860 2.881979 3.364463 16 H 2.181913 2.544820 2.435781 3.513014 4.207327 6 7 8 9 10 6 H 0.000000 7 C 2.793771 0.000000 8 H 3.384459 1.073614 0.000000 9 C 3.290796 1.318248 2.103287 0.000000 10 H 4.140923 2.103287 2.481451 1.073614 0.000000 11 C 2.154889 1.514429 2.252495 2.419141 3.431132 12 H 2.435766 2.163751 2.455130 3.327461 4.249288 13 H 3.039861 2.142827 2.931473 2.761748 3.782539 14 C 3.291930 2.419145 3.431136 1.514429 2.252493 15 H 3.810950 2.761736 3.782526 2.142826 2.931477 16 H 4.129629 3.327466 4.249291 2.163751 2.455125 11 12 13 14 15 11 C 0.000000 12 H 1.082766 0.000000 13 H 1.086982 1.749848 0.000000 14 C 2.699610 3.776070 2.719915 0.000000 15 H 2.719896 3.771493 2.302687 1.086982 0.000000 16 H 3.776072 4.847490 3.771509 1.082766 1.749848 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): 4.7197057 4.5712988 2.7015351 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 238.0769541382 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000735 0.000000 0.000664 Rot= 1.000000 0.000000 -0.000437 0.000000 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724522. 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) = -231.719518008 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700967. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 8.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-12 2.40D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409238 0.000673793 0.001403187 2 1 -0.000111104 0.000071179 0.000207901 3 1 0.000157040 0.000159689 0.000156432 4 6 -0.000407337 -0.000672161 0.001402662 5 1 -0.000110974 -0.000071089 0.000207882 6 1 0.000157287 -0.000159310 0.000156401 7 6 -0.000365115 0.000350622 0.000705015 8 1 0.000046993 -0.000369254 0.000897707 9 6 -0.000366978 -0.000352159 0.000705898 10 1 0.000046347 0.000369499 0.000897942 11 6 0.000534467 0.002033069 -0.002396995 12 1 0.000183189 -0.000051923 -0.000658784 13 1 -0.000036949 0.000681172 -0.000314730 14 6 0.000535537 -0.002033706 -0.002396865 15 1 -0.000036356 -0.000681527 -0.000314704 16 1 0.000183192 0.000052105 -0.000658948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396995 RMS 0.000806846 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 = 0.000001587 at pt 32 Maximum DWI gradient std dev = 0.057340644 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 = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 4.46979 # 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 1.246146 -0.780098 -0.122542 2 1 0 2.062074 -1.154754 0.484442 3 1 0 1.397125 -1.141372 -1.132139 4 6 0 1.245269 0.781493 -0.122559 5 1 0 2.060771 1.157078 0.484423 6 1 0 1.395852 1.142912 -1.132164 7 6 0 -1.244134 0.658341 -0.299888 8 1 0 -2.007035 1.235141 -0.786794 9 6 0 -1.243391 -0.659748 -0.299870 10 1 0 -2.005642 -1.237422 -0.786760 11 6 0 -0.099951 1.360768 0.399410 12 1 0 -0.129735 2.431141 0.236816 13 1 0 -0.166135 1.191134 1.471479 14 6 0 -0.098419 -1.360865 0.399452 15 1 0 -0.164791 -1.191265 1.471515 16 1 0 -0.127003 -2.431278 0.236899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083760 0.000000 3 H 1.082866 1.748048 0.000000 4 C 1.561591 2.187389 2.177090 0.000000 5 H 2.187389 2.311832 2.887311 1.083760 0.000000 6 H 2.177089 2.887306 2.284284 1.082866 1.748047 7 C 2.881328 3.851428 3.302705 2.498747 3.433115 8 H 3.884020 4.887258 4.165980 3.350296 4.262527 9 C 2.498744 3.433115 2.810153 2.881326 3.851423 10 H 3.350291 4.262523 3.421598 3.884018 4.887253 11 C 2.582193 3.318046 3.293567 1.554872 2.171966 12 H 3.512014 4.209987 4.119246 2.177413 2.546147 13 H 2.901930 3.382654 3.829255 2.168139 2.436093 14 C 1.554871 2.171966 2.151884 2.582187 3.318035 15 H 2.168137 2.436098 3.036624 2.901916 3.382631 16 H 2.177413 2.546144 2.420969 3.512013 4.209978 6 7 8 9 10 6 H 0.000000 7 C 2.810163 0.000000 8 H 3.421612 1.073217 0.000000 9 C 3.302711 1.318090 2.100203 0.000000 10 H 4.165987 2.100204 2.472563 1.073217 0.000000 11 C 2.151884 1.513795 2.249407 2.424651 3.433547 12 H 2.420962 2.161656 2.449990 3.328942 4.245596 13 H 3.036624 2.140956 2.913872 2.779195 3.792270 14 C 3.293569 2.424651 3.433547 1.513795 2.249407 15 H 3.829247 2.779190 3.792265 2.140956 2.913875 16 H 4.119254 3.328944 4.245597 2.161656 2.449990 11 12 13 14 15 11 C 0.000000 12 H 1.083061 0.000000 13 H 1.087423 1.750238 0.000000 14 C 2.721634 3.795621 2.768849 0.000000 15 H 2.768842 3.827210 2.382399 1.087423 0.000000 16 H 3.795622 4.862419 3.827216 1.083062 1.750239 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): 4.7060092 4.5763034 2.6825171 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 237.9002787024 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= 5.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000180 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.719998366 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 5.29D-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= 1.89D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 8.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-10 2.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.62D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346238 -0.000053944 0.000687245 2 1 -0.000058473 0.000020240 0.000126699 3 1 0.000169405 0.000049085 0.000143057 4 6 0.000346449 0.000054817 0.000687063 5 1 -0.000058425 -0.000020260 0.000126684 6 1 0.000169476 -0.000048864 0.000143036 7 6 -0.000573713 0.000149994 0.000731567 8 1 0.000004465 -0.000150210 0.000351580 9 6 -0.000574041 -0.000150913 0.000731941 10 1 0.000004324 0.000150319 0.000351714 11 6 0.000078906 0.001446013 -0.001314970 12 1 0.000038243 -0.000199712 -0.000351424 13 1 -0.000005829 0.000474244 -0.000373854 14 6 0.000080225 -0.001446340 -0.001314814 15 1 -0.000005289 -0.000474423 -0.000374042 16 1 0.000038039 0.000199954 -0.000351484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446340 RMS 0.000502357 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 = 0.000001239 at pt 35 Maximum DWI gradient std dev = 0.073265959 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26795 NET REACTION COORDINATE UP TO THIS POINT = 4.73774 # 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 1.249462 -0.780050 -0.116300 2 1 0 2.058373 -1.153711 0.500648 3 1 0 1.416586 -1.138380 -1.124479 4 6 0 1.248585 0.781451 -0.116319 5 1 0 2.057072 1.156034 0.500627 6 1 0 1.415316 1.139944 -1.124505 7 6 0 -1.248437 0.658251 -0.292665 8 1 0 -2.024738 1.231050 -0.762919 9 6 0 -1.247696 -0.659664 -0.292644 10 1 0 -2.023352 -1.233349 -0.762880 11 6 0 -0.098953 1.371785 0.386170 12 1 0 -0.126521 2.437714 0.195367 13 1 0 -0.167623 1.231576 1.462511 14 6 0 -0.097410 -1.371883 0.386212 15 1 0 -0.166235 -1.231715 1.462549 16 1 0 -0.123780 -2.437849 0.195444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083783 0.000000 3 H 1.082938 1.747330 0.000000 4 C 1.561501 2.186608 2.174939 0.000000 5 H 2.186608 2.309745 2.883665 1.083783 0.000000 6 H 2.174939 2.883660 2.278325 1.082938 1.747330 7 C 2.887787 3.853251 3.319962 2.506271 3.435620 8 H 3.896539 4.894433 4.193761 3.366730 4.273563 9 C 2.506269 3.435620 2.831875 2.887788 3.853249 10 H 3.366728 4.273561 3.460195 3.896542 4.894432 11 C 2.588647 3.323445 3.298461 1.554622 2.169814 12 H 3.513470 4.214889 4.112374 2.175149 2.550288 13 H 2.923596 3.401445 3.849536 2.168170 2.424912 14 C 1.554622 2.169815 2.151487 2.588646 3.323439 15 H 2.168170 2.424916 3.034262 2.923590 3.401431 16 H 2.175149 2.550285 2.409054 3.513470 4.214883 6 7 8 9 10 6 H 0.000000 7 C 2.831883 0.000000 8 H 3.460204 1.073257 0.000000 9 C 3.319971 1.317915 2.097558 0.000000 10 H 4.193773 2.097558 2.464399 1.073257 0.000000 11 C 2.151488 1.513690 2.246966 2.430469 3.436619 12 H 2.409051 2.159481 2.444908 3.330005 4.241805 13 H 3.034261 2.139509 2.898519 2.797126 3.804202 14 C 3.298466 2.430469 3.436619 1.513690 2.246966 15 H 3.849535 2.797125 3.804201 2.139510 2.898520 16 H 4.112381 3.330006 4.241805 2.159481 2.444908 11 12 13 14 15 11 C 0.000000 12 H 1.083223 0.000000 13 H 1.087605 1.749890 0.000000 14 C 2.743668 3.814485 2.818039 0.000000 15 H 2.818037 3.882272 2.463291 1.087605 0.000000 16 H 3.814485 4.875563 3.882274 1.083223 1.749890 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): 4.6889472 4.5713599 2.6597714 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 237.5777243148 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= 5.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= -0.000005 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.720271563 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 5.56D-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= 1.91D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-12 2.56D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185304 -0.000078513 0.000316150 2 1 -0.000054742 0.000019435 0.000039281 3 1 0.000075120 0.000033489 0.000124611 4 6 0.000185226 0.000078759 0.000316101 5 1 -0.000054712 -0.000019486 0.000039279 6 1 0.000075154 -0.000033401 0.000124597 7 6 -0.000285960 0.000114208 0.000379297 8 1 0.000047434 -0.000081713 0.000188102 9 6 -0.000285875 -0.000114559 0.000379341 10 1 0.000047366 0.000081799 0.000188126 11 6 0.000011785 0.000736137 -0.000558879 12 1 0.000016537 -0.000240271 -0.000147440 13 1 0.000004108 0.000263076 -0.000341115 14 6 0.000012578 -0.000736221 -0.000558799 15 1 0.000004412 -0.000263121 -0.000341206 16 1 0.000016266 0.000240382 -0.000147447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736221 RMS 0.000255806 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 = 0.000000943 at pt 35 Maximum DWI gradient std dev = 0.121626318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27133 NET REACTION COORDINATE UP TO THIS POINT = 5.00906 # 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 1.252667 -0.780041 -0.109998 2 1 0 2.054383 -1.152679 0.516868 3 1 0 1.435977 -1.135468 -1.116439 4 6 0 1.251790 0.781445 -0.110017 5 1 0 2.053084 1.154999 0.516844 6 1 0 1.434707 1.137053 -1.116467 7 6 0 -1.252608 0.658154 -0.285226 8 1 0 -2.041640 1.227166 -0.738925 9 6 0 -1.251867 -0.659571 -0.285205 10 1 0 -2.040260 -1.229484 -0.738887 11 6 0 -0.097999 1.382637 0.372746 12 1 0 -0.123451 2.443270 0.153253 13 1 0 -0.169135 1.272808 1.452585 14 6 0 -0.096444 -1.382735 0.372788 15 1 0 -0.167701 -1.272952 1.452624 16 1 0 -0.120704 -2.443402 0.153329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.082985 1.746544 0.000000 4 C 1.561487 2.185858 2.172871 0.000000 5 H 2.185858 2.307678 2.880047 1.083775 0.000000 6 H 2.172871 2.880043 2.272521 1.082985 1.746544 7 C 2.894048 3.854693 3.337137 2.513545 3.437698 8 H 3.908566 4.900825 4.221182 3.382437 4.283565 9 C 2.513544 3.437698 2.853408 2.894049 3.854691 10 H 3.382435 4.283564 3.497943 3.908568 4.900824 11 C 2.595095 3.328866 3.303273 1.554485 2.167889 12 H 3.514646 4.219718 4.105033 2.173076 2.555219 13 H 2.945738 3.420904 3.869892 2.168453 2.414072 14 C 1.554485 2.167889 2.151105 2.595094 3.328861 15 H 2.168453 2.414076 3.031628 2.945734 3.420893 16 H 2.173076 2.555217 2.397136 3.514646 4.219714 6 7 8 9 10 6 H 0.000000 7 C 2.853413 0.000000 8 H 3.497949 1.073401 0.000000 9 C 3.337145 1.317725 2.095085 0.000000 10 H 4.221191 2.095085 2.456651 1.073401 0.000000 11 C 2.151106 1.513580 2.244488 2.436170 3.439663 12 H 2.397134 2.157289 2.440151 3.330644 4.237828 13 H 3.031627 2.138153 2.882894 2.815371 3.816428 14 C 3.303277 2.436170 3.439663 1.513580 2.244488 15 H 3.869891 2.815371 3.816429 2.138154 2.882895 16 H 4.105039 3.330644 4.237828 2.157289 2.440152 11 12 13 14 15 11 C 0.000000 12 H 1.083405 0.000000 13 H 1.087738 1.749380 0.000000 14 C 2.765373 3.832393 2.867604 0.000000 15 H 2.867603 3.937083 2.545760 1.087738 0.000000 16 H 3.832393 4.886673 3.937084 1.083405 1.749380 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): 4.6716473 4.5668545 2.6377096 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 237.2615702138 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= 5.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\ii\da_IRC_AM1_100_steps.chk" B after Tr= 0.000006 0.000000 -0.000165 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.720371677 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 5.78D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007444 -0.000084917 0.000008641 2 1 -0.000039780 0.000015682 -0.000029846 3 1 -0.000009751 0.000021125 0.000093756 4 6 0.000007336 0.000084912 0.000008628 5 1 -0.000039746 -0.000015721 -0.000029838 6 1 -0.000009728 -0.000021128 0.000093734 7 6 -0.000052313 0.000119569 0.000031094 8 1 0.000121266 -0.000060791 0.000082318 9 6 -0.000052179 -0.000119627 0.000031100 10 1 0.000121199 0.000060930 0.000082317 11 6 -0.000040627 0.000203678 0.000100052 12 1 0.000002052 -0.000279428 0.000032362 13 1 0.000011695 0.000083730 -0.000318360 14 6 -0.000040397 -0.000203736 0.000100073 15 1 0.000011790 -0.000083735 -0.000318385 16 1 0.000001739 0.000279457 0.000032354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318385 RMS 0.000112428 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 = 0.000000937 at pt 95 Maximum DWI gradient std dev = 0.372427580 at pt 185 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 = 0.27145 NET REACTION COORDINATE UP TO THIS POINT = 5.28051 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000820 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.597528 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00428 0.16138 3 -0.00966 0.41618 4 -0.01625 0.68631 5 -0.02444 0.95732 6 -0.03385 1.22847 7 -0.04397 1.49967 8 -0.05438 1.77087 9 -0.06475 2.04209 10 -0.07483 2.31331 11 -0.08442 2.58455 12 -0.09333 2.85580 13 -0.10137 3.12706 14 -0.10835 3.39831 15 -0.11407 3.66954 16 -0.11830 3.94063 17 -0.12089 4.21082 18 -0.12198 4.46979 19 -0.12247 4.73774 20 -0.12274 5.00906 21 -0.12284 5.28051 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 23 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 1.252667 -0.780041 -0.109998 2 1 0 2.054383 -1.152679 0.516868 3 1 0 1.435977 -1.135468 -1.116439 4 6 0 1.251790 0.781445 -0.110017 5 1 0 2.053084 1.154999 0.516844 6 1 0 1.434707 1.137053 -1.116467 7 6 0 -1.252608 0.658154 -0.285226 8 1 0 -2.041640 1.227166 -0.738925 9 6 0 -1.251867 -0.659571 -0.285205 10 1 0 -2.040260 -1.229484 -0.738887 11 6 0 -0.097999 1.382637 0.372746 12 1 0 -0.123451 2.443270 0.153253 13 1 0 -0.169135 1.272808 1.452585 14 6 0 -0.096444 -1.382735 0.372788 15 1 0 -0.167701 -1.272952 1.452624 16 1 0 -0.120704 -2.443402 0.153329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.082985 1.746544 0.000000 4 C 1.561487 2.185858 2.172871 0.000000 5 H 2.185858 2.307678 2.880047 1.083775 0.000000 6 H 2.172871 2.880043 2.272521 1.082985 1.746544 7 C 2.894048 3.854693 3.337137 2.513545 3.437698 8 H 3.908566 4.900825 4.221182 3.382437 4.283565 9 C 2.513544 3.437698 2.853408 2.894049 3.854691 10 H 3.382435 4.283564 3.497943 3.908568 4.900824 11 C 2.595095 3.328866 3.303273 1.554485 2.167889 12 H 3.514646 4.219718 4.105033 2.173076 2.555219 13 H 2.945738 3.420904 3.869892 2.168453 2.414072 14 C 1.554485 2.167889 2.151105 2.595094 3.328861 15 H 2.168453 2.414076 3.031628 2.945734 3.420893 16 H 2.173076 2.555217 2.397136 3.514646 4.219714 6 7 8 9 10 6 H 0.000000 7 C 2.853413 0.000000 8 H 3.497949 1.073401 0.000000 9 C 3.337145 1.317725 2.095085 0.000000 10 H 4.221191 2.095085 2.456651 1.073401 0.000000 11 C 2.151106 1.513580 2.244488 2.436170 3.439663 12 H 2.397134 2.157289 2.440151 3.330644 4.237828 13 H 3.031627 2.138153 2.882894 2.815371 3.816428 14 C 3.303277 2.436170 3.439663 1.513580 2.244488 15 H 3.869891 2.815371 3.816429 2.138154 2.882895 16 H 4.105039 3.330644 4.237828 2.157289 2.440152 11 12 13 14 15 11 C 0.000000 12 H 1.083405 0.000000 13 H 1.087738 1.749380 0.000000 14 C 2.765373 3.832393 2.867604 0.000000 15 H 2.867603 3.937083 2.545760 1.087738 0.000000 16 H 3.832393 4.886673 3.937084 1.083405 1.749380 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): 4.6716473 4.5668545 2.6377096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16114 -11.16060 -11.15957 -11.15925 -11.15823 Alpha occ. eigenvalues -- -11.15821 -1.11928 -1.00400 -0.99608 -0.85206 Alpha occ. eigenvalues -- -0.80894 -0.69131 -0.67506 -0.64441 -0.55497 Alpha occ. eigenvalues -- -0.55436 -0.54958 -0.52516 -0.52292 -0.45392 Alpha occ. eigenvalues -- -0.44664 -0.42767 -0.34239 Alpha virt. eigenvalues -- 0.19177 0.25911 0.28578 0.30445 0.32596 Alpha virt. eigenvalues -- 0.33793 0.35534 0.36860 0.38465 0.39914 Alpha virt. eigenvalues -- 0.39995 0.41551 0.43914 0.44337 0.52127 Alpha virt. eigenvalues -- 0.59158 0.64396 0.87923 0.91677 0.95212 Alpha virt. eigenvalues -- 1.00786 1.03931 1.04334 1.04782 1.06097 Alpha virt. eigenvalues -- 1.06934 1.09317 1.12118 1.16728 1.18899 Alpha virt. eigenvalues -- 1.22617 1.27138 1.30949 1.31765 1.32878 Alpha virt. eigenvalues -- 1.35462 1.36968 1.38672 1.40458 1.41370 Alpha virt. eigenvalues -- 1.45057 1.47569 1.49546 1.64190 1.72881 Alpha virt. eigenvalues -- 1.83337 2.02475 2.20025 2.28488 2.50426 Alpha virt. eigenvalues -- 2.87264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448488 0.388522 0.388734 0.240202 -0.041941 -0.042963 2 H 0.388522 0.510178 -0.025786 -0.041941 -0.003499 0.002225 3 H 0.388734 -0.025786 0.509226 -0.042963 0.002225 -0.004528 4 C 0.240202 -0.041941 -0.042963 5.448488 0.388522 0.388734 5 H -0.041941 -0.003499 0.002225 0.388522 0.510178 -0.025786 6 H -0.042963 0.002225 -0.004528 0.388734 -0.025786 0.509226 7 C 0.000705 -0.000218 0.001330 -0.093928 0.004339 0.000049 8 H -0.000012 0.000001 -0.000003 0.001791 -0.000021 -0.000016 9 C -0.093928 0.004339 0.000049 0.000706 -0.000218 0.001330 10 H 0.001791 -0.000021 -0.000016 -0.000012 0.000001 -0.000003 11 C -0.059260 0.002747 0.002600 0.250436 -0.041826 -0.046779 12 H 0.002938 -0.000049 -0.000068 -0.036113 -0.000839 -0.002885 13 H -0.001097 0.000271 0.000006 -0.046855 -0.001908 0.003142 14 C 0.250436 -0.041826 -0.046779 -0.059260 0.002747 0.002600 15 H -0.046855 -0.001908 0.003142 -0.001097 0.000271 0.000006 16 H -0.036113 -0.000839 -0.002885 0.002938 -0.000049 -0.000068 7 8 9 10 11 12 1 C 0.000705 -0.000012 -0.093928 0.001791 -0.059260 0.002938 2 H -0.000218 0.000001 0.004339 -0.000021 0.002747 -0.000049 3 H 0.001330 -0.000003 0.000049 -0.000016 0.002600 -0.000068 4 C -0.093928 0.001791 0.000706 -0.000012 0.250436 -0.036113 5 H 0.004339 -0.000021 -0.000218 0.000001 -0.041826 -0.000839 6 H 0.000049 -0.000016 0.001330 -0.000003 -0.046779 -0.002885 7 C 5.319166 0.405795 0.521259 -0.039326 0.285019 -0.040689 8 H 0.405795 0.440317 -0.039326 -0.001637 -0.029920 -0.002491 9 C 0.521259 -0.039326 5.319166 0.405795 -0.101576 0.003509 10 H -0.039326 -0.001637 0.405795 0.440317 0.002465 -0.000042 11 C 0.285019 -0.029920 -0.101576 0.002465 5.450716 0.392143 12 H -0.040689 -0.002491 0.003509 -0.000042 0.392143 0.496447 13 H -0.051860 0.001220 -0.001673 -0.000030 0.388147 -0.025222 14 C -0.101576 0.002465 0.285019 -0.029920 -0.025296 0.000026 15 H -0.001673 -0.000030 -0.051859 0.001220 0.001047 -0.000060 16 H 0.003509 -0.000042 -0.040689 -0.002491 0.000026 0.000002 13 14 15 16 1 C -0.001097 0.250436 -0.046855 -0.036113 2 H 0.000271 -0.041826 -0.001908 -0.000839 3 H 0.000006 -0.046779 0.003142 -0.002885 4 C -0.046855 -0.059260 -0.001097 0.002938 5 H -0.001908 0.002747 0.000271 -0.000049 6 H 0.003142 0.002600 0.000006 -0.000068 7 C -0.051860 -0.101576 -0.001673 0.003509 8 H 0.001220 0.002465 -0.000030 -0.000042 9 C -0.001673 0.285019 -0.051859 -0.040689 10 H -0.000030 -0.029920 0.001220 -0.002491 11 C 0.388147 -0.025296 0.001047 0.000026 12 H -0.025222 0.000026 -0.000060 0.000002 13 H 0.508820 0.001047 0.002637 -0.000060 14 C 0.001047 5.450716 0.388147 0.392143 15 H 0.002637 0.388147 0.508820 -0.025222 16 H -0.000060 0.392143 -0.025222 0.496447 Mulliken charges: 1 1 C -0.399645 2 H 0.207804 3 H 0.215716 4 C -0.399645 5 H 0.207804 6 H 0.215716 7 C -0.211902 8 H 0.221908 9 C -0.211902 10 H 0.221908 11 C -0.470688 12 H 0.213393 13 H 0.223414 14 C -0.470688 15 H 0.223414 16 H 0.213393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023875 4 C 0.023875 7 C 0.010006 9 C 0.010006 11 C -0.033880 14 C -0.033880 APT charges: 1 1 C -0.912435 2 H 0.487254 3 H 0.424208 4 C -0.912436 5 H 0.487254 6 H 0.424208 7 C -0.522613 8 H 0.588872 9 C -0.522613 10 H 0.588872 11 C -0.973191 12 H 0.516713 13 H 0.391193 14 C -0.973191 15 H 0.391193 16 H 0.516713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000973 4 C -0.000974 7 C 0.066258 9 C 0.066258 11 C -0.065285 14 C -0.065285 Electronic spatial extent (au): = 546.1363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2225 Y= 0.0001 Z= 0.0398 Tot= 0.2260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0399 YY= -37.3730 ZZ= -39.4840 XY= -0.0009 XZ= 1.2241 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4076 YY= 1.2593 ZZ= -0.8517 XY= -0.0009 XZ= 1.2241 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4373 YYY= -0.0051 ZZZ= 1.1359 XYY= -2.9501 XXY= 0.0013 XXZ= -3.0127 XZZ= 0.4942 YZZ= 0.0004 YYZ= -1.7010 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.3240 YYYY= -318.2807 ZZZZ= -89.0487 XXXY= -0.0053 XXXZ= 3.4338 YYYX= -0.0003 YYYZ= 0.0018 ZZZX= -10.8392 ZZZY= -0.0043 XXYY= -106.2735 XXZZ= -68.9097 YYZZ= -70.2130 XXYZ= 0.0023 YYXZ= 0.1676 ZZXY= 0.0006 N-N= 2.372615702138D+02 E-N=-1.013075979864D+03 KE= 2.313635508784D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.800 -0.007 56.915 3.958 0.002 40.379 This type of calculation cannot be archived. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 21:44:56 2015.