Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ir c.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=160,recalc=1,calcfc) rhf/3-21g geom=connectiv ity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=160,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=160,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=160,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81713 -0.69835 1.43376 H -0.27281 -1.22645 2.19166 C -0.81693 0.69779 1.43384 H -0.27243 1.22566 2.19176 C -1.25401 -1.36038 0.31579 H -1.09344 -2.41951 0.23834 C -2.3779 -0.78005 -0.52304 C -2.3777 0.78012 -0.52291 C -1.25357 1.36 0.31584 H -1.09274 2.4191 0.23851 H -2.34111 -1.16896 -1.53172 H -3.30802 -1.1292 -0.08696 H -2.34061 1.16928 -1.53147 H -3.30772 1.12947 -0.08682 O 2.00261 0.00026 0.35176 C 0.34546 -0.68518 -1.08572 C 0.34502 0.68504 -1.08563 C 1.45593 -1.14681 -0.22182 O 1.86917 -2.23975 0.01258 C 1.45542 1.14708 -0.22177 O 1.86805 2.24022 0.01277 H -0.05867 1.32478 -1.83541 H -0.05864 -1.32542 -1.8348 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 = 160 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817128 -0.698349 1.433759 2 1 0 -0.272809 -1.226454 2.191658 3 6 0 -0.816931 0.697786 1.433836 4 1 0 -0.272428 1.225664 2.191755 5 6 0 -1.254005 -1.360382 0.315789 6 1 0 -1.093443 -2.419508 0.238340 7 6 0 -2.377904 -0.780054 -0.523037 8 6 0 -2.377699 0.780117 -0.522914 9 6 0 -1.253574 1.359998 0.315843 10 1 0 -1.092735 2.419095 0.238512 11 1 0 -2.341113 -1.168957 -1.531715 12 1 0 -3.308023 -1.129198 -0.086958 13 1 0 -2.340607 1.169284 -1.531468 14 1 0 -3.307716 1.129465 -0.086820 15 8 0 2.002607 0.000256 0.351762 16 6 0 0.345462 -0.685180 -1.085721 17 6 0 0.345018 0.685040 -1.085629 18 6 0 1.455931 -1.146808 -0.221822 19 8 0 1.869167 -2.239753 0.012582 20 6 0 1.455422 1.147076 -0.221770 21 8 0 1.868053 2.240219 0.012770 22 1 0 -0.058669 1.324778 -1.835413 23 1 0 -0.058635 -1.325417 -1.834802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396135 2.138472 0.000000 4 H 2.138477 2.452118 1.072185 0.000000 5 C 1.370768 2.121218 2.382670 3.342211 0.000000 6 H 2.113709 2.431516 3.350103 4.216299 1.074023 7 C 2.504346 3.464140 2.906888 3.978194 1.517748 8 C 2.906856 3.978164 2.504325 3.464117 2.558876 9 C 2.382648 3.342202 1.370799 2.121259 2.720380 10 H 3.350079 4.216288 2.113710 2.431530 3.783705 11 H 3.367200 4.259659 3.821303 4.886501 2.152143 12 H 2.950046 3.796587 3.443287 4.466850 2.105859 13 H 3.821206 4.886411 3.367035 4.259452 3.315460 14 H 3.443268 4.466820 2.950043 3.796595 3.252562 15 O 3.099947 3.172941 3.099553 3.172221 3.529611 16 C 2.774810 3.378824 3.100310 3.843821 2.231238 17 C 3.100268 3.843973 2.774526 3.378574 2.950356 18 C 2.847606 2.969810 3.362980 3.800158 2.770991 19 O 3.407617 3.219194 4.226609 4.619993 3.258747 20 C 3.363161 3.800666 2.847188 2.969300 3.730591 21 O 4.226652 4.620462 3.407003 3.218533 4.775290 22 H 3.918646 4.771996 3.414099 4.034055 3.642332 23 H 3.413505 4.033366 3.918208 4.771465 2.460726 6 7 8 9 10 6 H 0.000000 7 C 2.217509 0.000000 8 C 3.530782 1.560171 0.000000 9 C 3.783691 2.558840 1.517706 0.000000 10 H 4.838603 3.530746 2.217465 1.074028 0.000000 11 H 2.500730 1.081679 2.194973 3.315392 4.191213 12 H 2.583618 1.084983 2.168189 3.252554 4.195690 13 H 4.191308 2.195050 1.081669 2.151876 2.500408 14 H 4.195705 2.168202 1.084967 2.105892 2.583627 15 O 3.931113 4.534648 4.534349 3.528867 3.929981 16 C 2.613710 2.782505 3.143160 2.950263 3.668587 17 C 3.668826 3.142819 2.781883 2.230513 2.612935 18 C 2.886316 3.863098 4.301211 3.730225 4.407184 19 O 2.976632 4.522745 5.238534 4.775111 5.525285 20 C 4.407827 4.301044 3.862404 2.770022 2.884960 21 O 5.525794 5.238062 4.521644 3.257483 2.974764 22 H 4.403508 3.395806 2.719781 2.461085 2.562808 23 H 2.562378 2.719771 3.395936 3.642061 4.403336 11 12 13 14 15 11 H 0.000000 12 H 1.738913 0.000000 13 H 2.338241 2.881930 0.000000 14 H 2.881803 2.258663 1.738935 0.000000 15 O 4.876725 5.447103 4.876135 5.446742 0.000000 16 C 2.765978 3.813480 3.294343 4.199577 2.298328 17 C 3.294176 4.199228 2.765112 3.812820 2.298396 18 C 4.016697 4.765895 4.636071 5.281286 1.394134 19 O 4.610631 5.295898 5.632745 6.177510 2.269469 20 C 4.636124 5.281099 4.015674 4.765082 1.394111 21 O 5.632494 6.176947 4.609164 5.294552 2.269461 22 H 3.394186 4.431410 2.307337 3.694865 3.284350 23 H 2.307823 3.694859 3.394546 4.431525 3.284386 16 17 18 19 20 16 C 0.000000 17 C 1.370220 0.000000 18 C 1.480731 2.309969 0.000000 19 O 2.438164 3.476135 1.191737 0.000000 20 C 2.309888 1.480786 2.293884 3.420046 0.000000 21 O 3.476050 2.438175 3.420063 4.479972 1.191736 22 H 2.182955 1.065084 3.317593 4.453933 2.219886 23 H 1.065045 2.183148 2.219801 2.822279 3.317750 21 22 23 21 O 0.000000 22 H 2.822423 0.000000 23 H 4.454145 2.650195 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366155 0.8950718 0.6725573 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6957596863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.610368137 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.80D-02 9.20D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-03 1.79D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.08D-05 2.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 9.11D-07 1.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.03D-09 1.21D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.39D-11 9.82D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.60D-13 6.51D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 465 with 72 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 -- -20.52168 -20.46630 -20.46585 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22473 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18286 -1.11698 -1.05029 -1.04826 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69779 -0.69369 -0.68645 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63349 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57952 -0.57133 -0.55916 -0.53481 -0.51227 Alpha occ. eigenvalues -- -0.50143 -0.48348 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18750 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27712 0.28223 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32985 0.36297 0.36593 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41333 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47900 0.48366 0.56226 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66599 0.68661 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87240 0.92483 0.93683 0.94052 0.96627 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09030 1.10977 1.13457 Alpha virt. eigenvalues -- 1.15770 1.16326 1.17335 1.20260 1.23268 Alpha virt. eigenvalues -- 1.27398 1.27412 1.27708 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31567 1.34021 1.35602 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39622 1.41430 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62063 1.69681 1.73431 1.77582 Alpha virt. eigenvalues -- 1.83154 1.87389 1.91084 1.91428 1.94425 Alpha virt. eigenvalues -- 1.94515 1.99511 2.03823 2.04685 2.09437 Alpha virt. eigenvalues -- 2.14131 2.16335 2.42475 2.46520 2.52198 Alpha virt. eigenvalues -- 2.61845 3.24373 3.57059 3.76548 3.94610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309040 0.401367 0.407310 -0.032210 0.439823 -0.037543 2 H 0.401367 0.395677 -0.032209 -0.001394 -0.035670 -0.001859 3 C 0.407310 -0.032209 5.309099 0.401365 -0.108407 0.003348 4 H -0.032210 -0.001394 0.401365 0.395663 0.002504 -0.000031 5 C 0.439823 -0.035670 -0.108407 0.002504 5.483130 0.395524 6 H -0.037543 -0.001859 0.003348 -0.000031 0.395524 0.412474 7 C -0.103325 0.001770 0.010142 0.000025 0.267004 -0.031452 8 C 0.010147 0.000025 -0.103329 0.001770 -0.061999 0.002132 9 C -0.108429 0.002504 0.439776 -0.035667 -0.041163 0.000054 10 H 0.003349 -0.000031 -0.037542 -0.001859 0.000054 0.000001 11 H 0.003979 -0.000021 -0.000346 0.000001 -0.046003 -0.000992 12 H -0.000999 -0.000041 0.000042 -0.000005 -0.051855 -0.001019 13 H -0.000346 0.000001 0.003983 -0.000021 0.002997 -0.000045 14 H 0.000042 -0.000005 -0.001001 -0.000041 0.003449 -0.000017 15 O 0.002767 -0.000208 0.002782 -0.000208 -0.000998 0.000036 16 C -0.016627 0.000985 -0.030429 -0.000164 0.047516 -0.011949 17 C -0.030405 -0.000164 -0.016684 0.000985 -0.020843 0.000592 18 C -0.021893 0.000660 0.002642 0.000058 -0.016310 0.001454 19 O -0.001948 0.000295 0.000120 0.000000 -0.001870 0.002102 20 C 0.002649 0.000058 -0.021923 0.000661 0.001844 -0.000045 21 O 0.000120 0.000000 -0.001953 0.000296 0.000004 0.000000 22 H 0.000049 0.000000 0.000214 -0.000006 0.000754 -0.000007 23 H 0.000214 -0.000006 0.000050 0.000000 -0.009047 -0.000102 7 8 9 10 11 12 1 C -0.103325 0.010147 -0.108429 0.003349 0.003979 -0.000999 2 H 0.001770 0.000025 0.002504 -0.000031 -0.000021 -0.000041 3 C 0.010142 -0.103329 0.439776 -0.037542 -0.000346 0.000042 4 H 0.000025 0.001770 -0.035667 -0.001859 0.000001 -0.000005 5 C 0.267004 -0.061999 -0.041163 0.000054 -0.046003 -0.051855 6 H -0.031452 0.002132 0.000054 0.000001 -0.000992 -0.001019 7 C 5.441356 0.231180 -0.062006 0.002133 0.387058 0.396776 8 C 0.231180 5.441335 0.266971 -0.031447 -0.037066 -0.042559 9 C -0.062006 0.266971 5.483587 0.395506 0.002998 0.003449 10 H 0.002133 -0.031447 0.395506 0.412459 -0.000045 -0.000017 11 H 0.387058 -0.037066 0.002998 -0.000045 0.495896 -0.026088 12 H 0.396776 -0.042559 0.003449 -0.000017 -0.026088 0.473374 13 H -0.037059 0.387077 -0.046049 -0.000993 -0.004336 0.002062 14 H -0.042558 0.396793 -0.051847 -0.001021 0.002062 -0.005570 15 O -0.000012 -0.000012 -0.001002 0.000036 0.000000 0.000000 16 C -0.031904 -0.005435 -0.020871 0.000595 -0.003350 0.001583 17 C -0.005441 -0.031986 0.047507 -0.011981 0.001098 0.000032 18 C 0.000389 -0.000004 0.001846 -0.000045 0.000054 -0.000021 19 O 0.000014 0.000000 0.000004 0.000000 0.000001 0.000000 20 C -0.000004 0.000392 -0.016387 0.001458 0.000000 0.000002 21 O 0.000000 0.000014 -0.001877 0.002117 0.000000 0.000000 22 H -0.000225 -0.001205 -0.009051 -0.000102 -0.000145 0.000008 23 H -0.001199 -0.000225 0.000753 -0.000007 0.002411 0.000018 13 14 15 16 17 18 1 C -0.000346 0.000042 0.002767 -0.016627 -0.030405 -0.021893 2 H 0.000001 -0.000005 -0.000208 0.000985 -0.000164 0.000660 3 C 0.003983 -0.001001 0.002782 -0.030429 -0.016684 0.002642 4 H -0.000021 -0.000041 -0.000208 -0.000164 0.000985 0.000058 5 C 0.002997 0.003449 -0.000998 0.047516 -0.020843 -0.016310 6 H -0.000045 -0.000017 0.000036 -0.011949 0.000592 0.001454 7 C -0.037059 -0.042558 -0.000012 -0.031904 -0.005441 0.000389 8 C 0.387077 0.396793 -0.000012 -0.005435 -0.031986 -0.000004 9 C -0.046049 -0.051847 -0.001002 -0.020871 0.047507 0.001846 10 H -0.000993 -0.001021 0.000036 0.000595 -0.011981 -0.000045 11 H -0.004336 0.002062 0.000000 -0.003350 0.001098 0.000054 12 H 0.002062 -0.005570 0.000000 0.001583 0.000032 -0.000021 13 H 0.495930 -0.026086 0.000000 0.001098 -0.003358 0.000000 14 H -0.026086 0.473364 0.000000 0.000032 0.001586 0.000002 15 O 0.000000 0.000000 8.630505 -0.106633 -0.106682 0.189904 16 C 0.001098 0.000032 -0.106633 6.011247 0.177610 0.140790 17 C -0.003358 0.001586 -0.106682 0.177610 6.011443 -0.071500 18 C 0.000000 0.000002 0.189904 0.140790 -0.071500 4.384253 19 O 0.000000 0.000000 -0.045231 -0.083329 0.003746 0.576642 20 C 0.000055 -0.000021 0.189946 -0.071514 0.140755 -0.082749 21 O 0.000001 0.000000 -0.045230 0.003745 -0.083334 -0.001264 22 H 0.002413 0.000019 0.001387 -0.024419 0.388059 0.002092 23 H -0.000145 0.000008 0.001388 0.388049 -0.024382 -0.022237 19 20 21 22 23 1 C -0.001948 0.002649 0.000120 0.000049 0.000214 2 H 0.000295 0.000058 0.000000 0.000000 -0.000006 3 C 0.000120 -0.021923 -0.001953 0.000214 0.000050 4 H 0.000000 0.000661 0.000296 -0.000006 0.000000 5 C -0.001870 0.001844 0.000004 0.000754 -0.009047 6 H 0.002102 -0.000045 0.000000 -0.000007 -0.000102 7 C 0.000014 -0.000004 0.000000 -0.000225 -0.001199 8 C 0.000000 0.000392 0.000014 -0.001205 -0.000225 9 C 0.000004 -0.016387 -0.001877 -0.009051 0.000753 10 H 0.000000 0.001458 0.002117 -0.000102 -0.000007 11 H 0.000001 0.000000 0.000000 -0.000145 0.002411 12 H 0.000000 0.000002 0.000000 0.000008 0.000018 13 H 0.000000 0.000055 0.000001 0.002413 -0.000145 14 H 0.000000 -0.000021 0.000000 0.000019 0.000008 15 O -0.045231 0.189946 -0.045230 0.001387 0.001388 16 C -0.083329 -0.071514 0.003745 -0.024419 0.388049 17 C 0.003746 0.140755 -0.083334 0.388059 -0.024382 18 C 0.576642 -0.082749 -0.001264 0.002092 -0.022237 19 O 8.142080 -0.001265 -0.000001 -0.000002 -0.000966 20 C -0.001265 4.384324 0.576620 -0.022231 0.002091 21 O -0.000001 0.576620 8.142106 -0.000964 -0.000002 22 H -0.000002 -0.022231 -0.000964 0.374467 -0.000081 23 H -0.000966 0.002091 -0.000002 -0.000081 0.374421 Mulliken charges: 1 1 C -0.227129 2 H 0.268266 3 C -0.227049 4 H 0.268277 5 C -0.250437 6 H 0.267345 7 C -0.422663 8 C -0.422569 9 C -0.250605 10 H 0.267383 11 H 0.222833 12 H 0.250827 13 H 0.222823 14 H 0.250809 15 O -0.712535 16 C -0.366625 17 C -0.366655 18 C 0.915237 19 O -0.590392 20 C 0.915284 21 O -0.590398 22 H 0.288977 23 H 0.288995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041137 3 C 0.041228 5 C 0.016908 7 C 0.050998 8 C 0.051062 9 C 0.016779 15 O -0.712535 16 C -0.077630 17 C -0.077678 18 C 0.915237 19 O -0.590392 20 C 0.915284 21 O -0.590398 APT charges: 1 1 C -0.499275 2 H 0.553472 3 C -0.499117 4 H 0.553408 5 C -0.356116 6 H 0.565980 7 C -1.287537 8 C -1.287335 9 C -0.355978 10 H 0.565836 11 H 0.453229 12 H 0.632314 13 H 0.453032 14 H 0.632315 15 O -0.531610 16 C -0.508490 17 C -0.508716 18 C -0.145837 19 O 0.252483 20 C -0.145509 21 O 0.252222 22 H 0.605697 23 H 0.605532 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054197 3 C 0.054291 5 C 0.209864 7 C -0.201994 8 C -0.201988 9 C 0.209858 15 O -0.531610 16 C 0.097042 17 C 0.096981 18 C -0.145837 19 O 0.252483 20 C -0.145509 21 O 0.252222 Electronic spatial extent (au): = 1863.4990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3205 Y= -0.0013 Z= -2.2656 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1135 YY= -85.0867 ZZ= -71.4823 XY= 0.0042 XZ= -0.5001 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5526 YY= -4.5259 ZZ= 9.0785 XY= 0.0042 XZ= -0.5001 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1259 YYY= -0.0190 ZZZ= 0.3998 XYY= -31.8129 XXY= 0.0114 XXZ= -12.6508 XZZ= 9.4510 YZZ= 0.0022 YYZ= -2.8865 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.5748 YYYY= -860.9012 ZZZZ= -368.3620 XXXY= 0.0434 XXXZ= -4.7241 YYYX= 0.0066 YYYZ= -0.0041 ZZZX= 24.6971 ZZZY= -0.0077 XXYY= -394.5172 XXZZ= -276.8121 YYZZ= -179.7760 XXYZ= 0.0000 YYXZ= 2.3026 ZZXY= 0.0008 N-N= 8.246957596863D+02 E-N=-3.066543367680D+03 KE= 6.044487013569D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.091 -0.010 119.002 -0.674 0.007 88.449 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005369 -0.000011843 0.000013927 2 1 -0.000001727 -0.000002776 -0.000000880 3 6 -0.000016061 0.000008650 -0.000000961 4 1 -0.000003332 0.000003318 0.000001807 5 6 0.000018974 0.000024739 -0.000041824 6 1 -0.000001663 0.000000833 -0.000002511 7 6 0.000012631 -0.000007730 0.000010687 8 6 0.000016485 0.000019325 0.000004147 9 6 0.000021106 -0.000014385 -0.000016626 10 1 -0.000003911 -0.000002444 -0.000001718 11 1 0.000009192 -0.000001972 0.000004765 12 1 -0.000001587 0.000006232 0.000000327 13 1 -0.000021975 -0.000018759 -0.000010199 14 1 -0.000008458 -0.000003145 0.000004563 15 8 -0.000007403 0.000003757 0.000009793 16 6 -0.000060404 -0.000008520 0.000061922 17 6 0.000053408 -0.000025873 -0.000019999 18 6 0.000011155 0.000011068 -0.000003659 19 8 -0.000002027 0.000001703 0.000000055 20 6 0.000017285 -0.000001996 -0.000004915 21 8 0.000008696 -0.000000354 -0.000006627 22 1 -0.000033995 0.000027702 0.000031335 23 1 -0.000001020 -0.000007531 -0.000033410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061922 RMS 0.000018274 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 0.2757 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895063 -0.693423 1.424749 2 1 0 -0.362365 -1.226300 2.187616 3 6 0 -0.894867 0.692848 1.424822 4 1 0 -0.361988 1.225504 2.187712 5 6 0 -1.319199 -1.355329 0.290090 6 1 0 -1.166300 -2.416312 0.220950 7 6 0 -2.457120 -0.779921 -0.534740 8 6 0 -2.456919 0.779970 -0.534616 9 6 0 -1.318765 1.354927 0.290130 10 1 0 -1.165605 2.415887 0.221122 11 1 0 -2.426291 -1.168435 -1.543686 12 1 0 -3.382879 -1.130586 -0.090874 13 1 0 -2.425794 1.168749 -1.543440 14 1 0 -3.382575 1.130833 -0.090731 15 8 0 1.923559 0.000249 0.338842 16 6 0 0.253222 -0.691052 -1.083950 17 6 0 0.252770 0.690902 -1.083848 18 6 0 1.376013 -1.147439 -0.233036 19 8 0 1.791400 -2.239894 0.001095 20 6 0 1.375508 1.147692 -0.232981 21 8 0 1.790288 2.240347 0.001285 22 1 0 -0.126163 1.322737 -1.854807 23 1 0 -0.126149 -1.323390 -1.854217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072236 0.000000 3 C 1.386271 2.132731 0.000000 4 H 2.132735 2.451804 1.072232 0.000000 5 C 1.380385 2.129034 2.379644 3.343339 0.000000 6 H 2.119209 2.435203 3.345125 4.216383 1.074171 7 C 2.507409 3.463881 2.906814 3.977819 1.518651 8 C 2.906784 3.977792 2.507388 3.463857 2.556178 9 C 2.379626 3.343335 1.380422 2.129081 2.710256 10 H 3.345104 4.216375 2.119211 2.435218 3.774972 11 H 3.373707 4.264475 3.823830 4.890359 2.150189 12 H 2.945752 3.784730 3.436925 4.457453 2.110549 13 H 3.823737 4.890274 3.373544 4.264271 3.310189 14 H 3.436903 4.457422 2.945746 3.784733 3.253236 15 O 3.099194 3.185567 3.098802 3.184854 3.515032 16 C 2.759009 3.371732 3.086620 3.841281 2.191291 17 C 3.086574 3.841424 2.758714 3.371473 2.923329 18 C 2.848186 2.981230 3.360364 3.809399 2.753370 19 O 3.411077 3.232174 4.224217 4.628969 3.246814 20 C 3.360545 3.809899 2.847771 2.980721 3.714857 21 O 4.224259 4.629427 3.410464 3.231511 4.762478 22 H 3.925761 4.784827 3.426899 4.050559 3.632623 23 H 3.426325 4.049893 3.925333 4.784314 2.454066 6 7 8 9 10 6 H 0.000000 7 C 2.216993 0.000000 8 C 3.528852 1.559891 0.000000 9 C 3.774954 2.556138 1.518610 0.000000 10 H 4.832199 3.528814 2.216947 1.074177 0.000000 11 H 2.501742 1.081603 2.194412 3.310113 4.189420 12 H 2.581385 1.084902 2.168994 3.253230 4.194176 13 H 4.189518 2.194487 1.081593 2.149920 2.501421 14 H 4.194193 2.169007 1.084886 2.110589 2.581390 15 O 3.924397 4.534552 4.534257 3.514283 3.923276 16 C 2.587339 2.766854 3.132178 2.923229 3.656412 17 C 3.656643 3.131827 2.766225 2.190540 2.586562 18 C 2.877411 3.862512 4.300840 3.714480 4.400383 19 O 2.971102 4.524220 5.239731 4.762290 5.519835 20 C 4.401018 4.300673 3.861826 2.752399 2.876071 21 O 5.520338 5.239257 4.523125 3.245552 2.969249 22 H 4.401265 3.405453 2.733116 2.454402 2.566106 23 H 2.565679 2.733094 3.405578 3.632346 4.401101 11 12 13 14 15 11 H 0.000000 12 H 1.739872 0.000000 13 H 2.337184 2.883211 0.000000 14 H 2.883087 2.261419 1.739894 0.000000 15 O 4.881693 5.442585 4.881111 5.442225 0.000000 16 C 2.760261 3.794815 3.293496 4.186259 2.300491 17 C 3.293320 4.185900 2.759395 3.794147 2.300563 18 C 4.021910 4.761044 4.640648 5.277777 1.394288 19 O 4.617715 5.292654 5.638188 6.175779 2.269312 20 C 4.640697 5.277594 4.020901 4.760239 1.394262 21 O 5.637931 6.175220 4.616258 5.291313 2.269305 22 H 3.404897 4.442573 2.325718 3.708506 3.280614 23 H 2.326176 3.708483 3.405247 4.442680 3.280675 16 17 18 19 20 16 C 0.000000 17 C 1.381955 0.000000 18 C 1.480879 2.316259 0.000000 19 O 2.437668 3.483397 1.191982 0.000000 20 C 2.316172 1.480937 2.295131 3.421037 0.000000 21 O 3.483304 2.437674 3.421056 4.480241 1.191981 22 H 2.189406 1.066387 3.314882 4.451265 2.217201 23 H 1.066342 2.189617 2.217132 2.821197 3.315061 21 22 23 21 O 0.000000 22 H 2.821324 0.000000 23 H 4.451498 2.646127 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2392965 0.8976531 0.6737431 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3578802649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.148578 -0.000013 -0.021528 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.611025193 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.78D-02 9.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-03 1.81D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.08D-05 2.13D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 9.58D-07 1.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.83D-09 1.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.90D-11 9.81D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-13 6.28D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478691 0.002111174 0.001351113 2 1 -0.000431899 0.000020108 0.000212488 3 6 0.000467734 -0.002113801 0.001334807 4 1 -0.000433654 -0.000019345 0.000215072 5 6 0.005211425 0.001776060 -0.006133307 6 1 0.000099760 0.000111110 -0.000135668 7 6 -0.000298601 0.000000309 0.000038947 8 6 -0.000296200 0.000011308 0.000032769 9 6 0.005214503 -0.001767057 -0.006113420 10 1 0.000097035 -0.000112793 -0.000134820 11 1 -0.000171944 0.000011529 0.000004569 12 1 0.000116274 -0.000023020 0.000191888 13 1 -0.000203344 -0.000032256 -0.000010419 14 1 0.000109347 0.000025907 0.000196239 15 8 -0.000160159 0.000003619 -0.000754878 16 6 -0.005620746 -0.003439213 0.004915380 17 6 -0.005509878 0.003406200 0.004836203 18 6 -0.000260843 -0.000230908 0.000075143 19 8 0.000361280 0.000005548 -0.000052495 20 6 -0.000253171 0.000239336 0.000075148 21 8 0.000372713 -0.000004004 -0.000058389 22 1 0.000539588 -0.000324956 -0.000010181 23 1 0.000572089 0.000345143 -0.000076187 ------------------------------------------------------------------- Cartesian Forces: Max 0.006133307 RMS 0.002030229 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 = 0.000007895 at pt 43 Maximum DWI gradient std dev = 0.040717457 at pt 40 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 = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 0.27566 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894073 -0.688286 1.427664 2 1 0 -0.374219 -1.226483 2.195571 3 6 0 -0.893899 0.687707 1.427723 4 1 0 -0.373900 1.225701 2.195673 5 6 0 -1.306145 -1.350652 0.275378 6 1 0 -1.163212 -2.413859 0.216550 7 6 0 -2.457945 -0.779837 -0.534773 8 6 0 -2.457783 0.779878 -0.534658 9 6 0 -1.305758 1.350276 0.275447 10 1 0 -1.162568 2.413459 0.216773 11 1 0 -2.431955 -1.167708 -1.544032 12 1 0 -3.379913 -1.131975 -0.084562 13 1 0 -2.431781 1.167879 -1.543867 14 1 0 -3.379636 1.132154 -0.084327 15 8 0 1.923294 0.000246 0.337425 16 6 0 0.239701 -0.698046 -1.071201 17 6 0 0.239419 0.697863 -1.071166 18 6 0 1.375257 -1.148001 -0.233015 19 8 0 1.792176 -2.240005 0.001094 20 6 0 1.374789 1.148254 -0.232965 21 8 0 1.791090 2.240467 0.001274 22 1 0 -0.113072 1.320004 -1.863539 23 1 0 -0.112674 -1.320365 -1.863515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072187 0.000000 3 C 1.375993 2.126919 0.000000 4 H 2.126915 2.452185 1.072187 0.000000 5 C 1.391508 2.138000 2.377552 3.345775 0.000000 6 H 2.125285 2.439036 3.340537 4.217386 1.074384 7 C 2.511022 3.463550 2.907115 3.977533 1.519479 8 C 2.907129 3.977546 2.511009 3.463529 2.553739 9 C 2.377566 3.345792 1.391533 2.138024 2.700928 10 H 3.340534 4.217383 2.125277 2.439019 3.767304 11 H 3.380222 4.268765 3.826161 4.893812 2.147363 12 H 2.943312 3.773875 3.431983 4.449070 2.116102 13 H 3.826211 4.893866 3.380236 4.268768 3.304498 14 H 3.431930 4.449004 2.943249 3.773805 3.254701 15 O 3.098428 3.199396 3.098052 3.198738 3.501150 16 C 2.744060 3.365701 3.074083 3.840544 2.151467 17 C 3.074144 3.840732 2.743895 3.365562 2.897993 18 C 2.849395 2.994137 3.358117 3.820018 2.736686 19 O 3.414508 3.245954 4.221583 4.638877 3.235084 20 C 3.358319 3.820496 2.849024 2.993692 3.700047 21 O 4.221645 4.639316 3.413941 3.245354 4.750172 22 H 3.933854 4.798872 3.441206 4.068677 3.623643 23 H 3.441215 4.068586 3.933817 4.798718 2.449521 6 7 8 9 10 6 H 0.000000 7 C 2.216043 0.000000 8 C 3.527065 1.559715 0.000000 9 C 3.767294 2.553698 1.519469 0.000000 10 H 4.827319 3.527034 2.216037 1.074386 0.000000 11 H 2.502449 1.081537 2.193763 3.304401 4.187665 12 H 2.578305 1.084765 2.169813 3.254734 4.192556 13 H 4.187742 2.193753 1.081538 2.147347 2.502444 14 H 4.192526 2.169822 1.084763 2.116125 2.578332 15 O 3.920336 4.534811 4.534555 3.500456 3.919272 16 C 2.563296 2.751680 3.122268 2.897849 3.647835 17 C 3.648068 3.122033 2.751266 2.150949 2.562738 18 C 2.871991 3.862647 4.301151 3.699698 4.396233 19 O 2.968327 4.525789 5.241075 4.750008 5.516498 20 C 4.396836 4.300985 3.862036 2.735804 2.870747 21 O 5.516974 5.240600 4.524761 3.233896 2.966557 22 H 4.401284 3.416633 2.748696 2.449220 2.573866 23 H 2.574107 2.749186 3.417077 3.623662 4.401286 11 12 13 14 15 11 H 0.000000 12 H 1.740676 0.000000 13 H 2.335587 2.884068 0.000000 14 H 2.884130 2.264129 1.740679 0.000000 15 O 4.885918 5.439117 4.885622 5.438764 0.000000 16 C 2.753525 3.776686 3.292705 4.174105 2.303546 17 C 3.292445 4.173878 2.753121 3.776244 2.303526 18 C 4.026663 4.757514 4.644909 5.275436 1.394352 19 O 4.623907 5.290138 5.642906 6.174657 2.269149 20 C 4.644768 5.275287 4.026019 4.756775 1.394319 21 O 5.642494 6.174140 4.622829 5.288865 2.269155 22 H 3.415847 4.455245 2.345580 3.724422 3.276094 23 H 2.346154 3.724918 3.416400 4.455716 3.276174 16 17 18 19 20 16 C 0.000000 17 C 1.395909 0.000000 18 C 1.481386 2.323755 0.000000 19 O 2.436726 3.491685 1.192099 0.000000 20 C 2.323766 1.481383 2.296255 3.421885 0.000000 21 O 3.491685 2.436686 3.421918 4.480472 1.192101 22 H 2.196536 1.067317 3.311311 4.447526 2.214046 23 H 1.067338 2.196595 2.214086 2.819744 3.311392 21 22 23 21 O 0.000000 22 H 2.819684 0.000000 23 H 4.447615 2.640369 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415701 0.8999253 0.6747677 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8946324092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= 0.000030 0.000001 0.000022 Rot= 1.000000 -0.000001 0.000038 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.613196947 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.76D-02 8.96D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.36D-03 1.82D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.09D-05 2.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.65D-09 1.03D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.34D-11 9.84D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.97D-13 5.75D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000998256 0.004344302 0.002720330 2 1 -0.000950812 0.000012612 0.000546229 3 6 0.000991707 -0.004342372 0.002717340 4 1 -0.000951932 -0.000012021 0.000545827 5 6 0.011576848 0.004003794 -0.013254611 6 1 0.000202058 0.000228019 -0.000302069 7 6 -0.000765071 0.000062883 0.000024112 8 6 -0.000777337 -0.000067550 0.000026323 9 6 0.011558711 -0.004000011 -0.013250381 10 1 0.000199987 -0.000227703 -0.000301349 11 1 -0.000423537 0.000051083 -0.000025650 12 1 0.000233726 -0.000101073 0.000451138 13 1 -0.000426621 -0.000051604 -0.000024623 14 1 0.000232956 0.000099046 0.000452376 15 8 -0.000239770 -0.000002435 -0.001740475 16 6 -0.012202794 -0.006880063 0.010964490 17 6 -0.012173400 0.006867917 0.010973026 18 6 -0.000564082 -0.000528858 0.000145887 19 8 0.000862358 -0.000048159 -0.000039006 20 6 -0.000551555 0.000527696 0.000143773 21 8 0.000875360 0.000050582 -0.000041159 22 1 0.001143353 -0.000511284 -0.000371044 23 1 0.001151591 0.000525197 -0.000360484 ------------------------------------------------------------------- Cartesian Forces: Max 0.013254611 RMS 0.004426178 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 = 0.000005721 at pt 69 Maximum DWI gradient std dev = 0.018409684 at pt 11 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 0.55127 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892976 -0.683373 1.430643 2 1 0 -0.386597 -1.226904 2.203674 3 6 0 -0.892808 0.682795 1.430700 4 1 0 -0.386287 1.226130 2.203775 5 6 0 -1.293228 -1.346165 0.260588 6 1 0 -1.160842 -2.411546 0.212556 7 6 0 -2.458838 -0.779757 -0.534744 8 6 0 -2.458686 0.779793 -0.534626 9 6 0 -1.292858 1.345792 0.260661 10 1 0 -1.160222 2.411151 0.212789 11 1 0 -2.437585 -1.166891 -1.544383 12 1 0 -3.377080 -1.133454 -0.078515 13 1 0 -2.437438 1.167061 -1.544213 14 1 0 -3.376815 1.133612 -0.078268 15 8 0 1.923141 0.000245 0.335962 16 6 0 0.226220 -0.705370 -1.058653 17 6 0 0.225957 0.705185 -1.058620 18 6 0 1.374645 -1.148542 -0.232895 19 8 0 1.792913 -2.240079 0.001095 20 6 0 1.374189 1.148794 -0.232848 21 8 0 1.791837 2.240543 0.001274 22 1 0 -0.099237 1.316268 -1.872292 23 1 0 -0.098820 -1.316590 -1.872280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072112 0.000000 3 C 1.366168 2.121483 0.000000 4 H 2.121478 2.453034 1.072111 0.000000 5 C 1.403040 2.147507 2.376169 3.348913 0.000000 6 H 2.131213 2.442823 3.336265 4.218717 1.074648 7 C 2.514747 3.463099 2.907658 3.977252 1.520532 8 C 2.907676 3.977269 2.514734 3.463076 2.551540 9 C 2.376189 3.348937 1.403067 2.147530 2.691957 10 H 3.336265 4.218716 2.131204 2.442801 3.759973 11 H 3.386796 4.272948 3.828681 4.897251 2.144671 12 H 2.941242 3.762992 3.427550 4.440871 2.121952 13 H 3.828738 4.897314 3.386813 4.272953 3.298914 14 H 3.427492 4.440800 2.941175 3.762916 3.256602 15 O 3.097770 3.213897 3.097402 3.213251 3.487625 16 C 2.729410 3.360107 3.062043 3.840481 2.111809 17 C 3.062113 3.840672 2.729259 3.359978 2.873373 18 C 2.850588 3.007489 3.355994 3.831099 2.720318 19 O 3.417740 3.260083 4.219012 4.649228 3.223458 20 C 3.356200 3.831573 2.850232 3.007057 3.685568 21 O 4.219076 4.649659 3.417186 3.259490 4.738074 22 H 3.941822 4.812879 3.455546 4.087156 3.614324 23 H 3.455568 4.087085 3.941781 4.812722 2.444711 6 7 8 9 10 6 H 0.000000 7 C 2.214945 0.000000 8 C 3.525241 1.559550 0.000000 9 C 3.759964 2.551496 1.520523 0.000000 10 H 4.822696 3.525209 2.214941 1.074650 0.000000 11 H 2.503212 1.081525 2.193088 3.298812 4.185892 12 H 2.574869 1.084627 2.170714 3.256637 4.190888 13 H 4.185972 2.193077 1.081525 2.144663 2.503217 14 H 4.190854 2.170722 1.084624 2.121973 2.574899 15 O 3.917004 4.535225 4.534978 3.486950 3.915963 16 C 2.539872 2.736704 3.112722 2.873230 3.640259 17 C 3.640483 3.112495 2.736320 2.111322 2.539349 18 C 2.867456 3.862992 4.301622 3.685224 4.392676 19 O 2.966275 4.527367 5.242396 4.737914 5.513598 20 C 4.393266 4.301458 3.862404 2.719467 2.866247 21 O 5.514062 5.241923 4.526359 3.222298 2.964540 22 H 4.401158 3.427837 2.764806 2.444399 2.583025 23 H 2.583285 2.765299 3.428281 3.614338 4.401152 11 12 13 14 15 11 H 0.000000 12 H 1.741418 0.000000 13 H 2.333952 2.885060 0.000000 14 H 2.885127 2.267066 1.741419 0.000000 15 O 4.890178 5.435937 4.889905 5.435591 0.000000 16 C 2.746779 3.758684 3.291936 4.162315 2.307029 17 C 3.291670 4.162101 2.746417 3.758272 2.306997 18 C 4.031556 4.754257 4.649038 5.273378 1.394331 19 O 4.630049 5.287702 5.647341 6.173668 2.268952 20 C 4.648887 5.273238 4.030945 4.753542 1.394296 21 O 5.646917 6.173162 4.629002 5.286453 2.268963 22 H 3.426584 4.468001 2.365815 3.740909 3.270828 23 H 2.366379 3.741407 3.427140 4.468469 3.270889 16 17 18 19 20 16 C 0.000000 17 C 1.410555 0.000000 18 C 1.482281 2.331869 0.000000 19 O 2.435760 3.500418 1.192121 0.000000 20 C 2.331890 1.482270 2.297337 3.422648 0.000000 21 O 3.500428 2.435709 3.422686 4.480621 1.192123 22 H 2.203395 1.068286 3.306848 4.442681 2.210613 23 H 1.068284 2.203429 2.210639 2.817982 3.306904 21 22 23 21 O 0.000000 22 H 2.817924 0.000000 23 H 4.442745 2.632858 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2436974 0.9020982 0.6757304 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3985011901 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= 0.000018 0.000000 0.000034 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.617054054 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.73D-02 8.50D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.36D-03 1.79D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.10D-05 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-06 1.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.33D-09 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.61D-11 8.91D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-13 5.98D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001613238 0.006349646 0.004144488 2 1 -0.001541090 -0.000031270 0.000913151 3 6 0.001607178 -0.006347181 0.004141822 4 1 -0.001541979 0.000032185 0.000913025 5 6 0.018160510 0.006230693 -0.020794347 6 1 0.000251420 0.000322306 -0.000456712 7 6 -0.001261084 0.000106618 0.000086755 8 6 -0.001273374 -0.000111447 0.000091242 9 6 0.018140776 -0.006228324 -0.020793743 10 1 0.000248710 -0.000321880 -0.000455804 11 1 -0.000669943 0.000098866 -0.000046966 12 1 0.000356005 -0.000181258 0.000700381 13 1 -0.000671950 -0.000098643 -0.000046369 14 1 0.000354828 0.000179171 0.000701386 15 8 -0.000163034 -0.000002541 -0.002830155 16 6 -0.019146825 -0.010643644 0.017266561 17 6 -0.019132281 0.010643692 0.017265356 18 6 -0.000752698 -0.000777420 0.000330215 19 8 0.001336929 -0.000046009 -0.000033680 20 6 -0.000739207 0.000775964 0.000327793 21 8 0.001350860 0.000047639 -0.000034997 22 1 0.001736333 -0.000713459 -0.000694257 23 1 0.001736677 0.000716296 -0.000695144 ------------------------------------------------------------------- Cartesian Forces: Max 0.020794347 RMS 0.006927905 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 = 0.000002611 at pt 25 Maximum DWI gradient std dev = 0.009562296 at pt 23 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 0.82691 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891828 -0.678876 1.433539 2 1 0 -0.399646 -1.227643 2.211909 3 6 0 -0.891664 0.678300 1.433595 4 1 0 -0.399343 1.226876 2.212009 5 6 0 -1.280305 -1.341749 0.245757 6 1 0 -1.158888 -2.409221 0.208672 7 6 0 -2.459733 -0.779674 -0.534671 8 6 0 -2.459589 0.779707 -0.534550 9 6 0 -1.279948 1.341377 0.245829 10 1 0 -1.158288 2.408830 0.208912 11 1 0 -2.443259 -1.165987 -1.544756 12 1 0 -3.374173 -1.135084 -0.072541 13 1 0 -2.443126 1.166159 -1.544582 14 1 0 -3.373916 1.135226 -0.072288 15 8 0 1.923117 0.000244 0.334422 16 6 0 0.212638 -0.712798 -1.046181 17 6 0 0.212383 0.712614 -1.046150 18 6 0 1.374123 -1.149052 -0.232628 19 8 0 1.793628 -2.240102 0.001082 20 6 0 1.373675 1.149303 -0.232583 21 8 0 1.792559 2.240567 0.001260 22 1 0 -0.085455 1.311800 -1.880243 23 1 0 -0.085037 -1.312104 -1.880243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072030 0.000000 3 C 1.357176 2.116713 0.000000 4 H 2.116707 2.454519 1.072029 0.000000 5 C 1.414617 2.157391 2.375416 3.352623 0.000000 6 H 2.136754 2.446535 3.332361 4.220364 1.074995 7 C 2.518400 3.462417 2.908367 3.976896 1.521856 8 C 2.908387 3.976915 2.518386 3.462393 2.549542 9 C 2.375440 3.352650 1.414646 2.157415 2.683127 10 H 3.332363 4.220364 2.136743 2.446511 3.752745 11 H 3.393296 4.276995 3.831373 4.900681 2.142263 12 H 2.939122 3.751678 3.423399 4.432566 2.127982 13 H 3.831434 4.900747 3.393314 4.276998 3.293489 14 H 3.423338 4.432492 2.939054 3.751600 3.258798 15 O 3.097286 3.229225 3.096924 3.228588 3.474294 16 C 2.714777 3.354864 3.050234 3.840919 2.072092 17 C 3.050309 3.841109 2.714633 3.354739 2.849131 18 C 2.851616 3.021290 3.353998 3.842716 2.704066 19 O 3.420678 3.274643 4.216629 4.660178 3.211848 20 C 3.354207 3.843186 2.851272 3.020867 3.671207 21 O 4.216693 4.660602 3.420133 3.274052 4.726019 22 H 3.948947 4.826302 3.468835 4.105151 3.604006 23 H 3.468868 4.105097 3.948908 4.826151 2.439143 6 7 8 9 10 6 H 0.000000 7 C 2.213635 0.000000 8 C 3.523275 1.559381 0.000000 9 C 3.752736 2.549496 1.521847 0.000000 10 H 4.818052 3.523241 2.213631 1.074997 0.000000 11 H 2.503947 1.081564 2.192375 3.293382 4.183995 12 H 2.570991 1.084473 2.171714 3.258834 4.189115 13 H 4.184078 2.192364 1.081564 2.142255 2.503953 14 H 4.189081 2.171721 1.084470 2.128004 2.571021 15 O 3.914089 4.535743 4.535503 3.473632 3.913068 16 C 2.516663 2.721706 3.103246 2.848990 3.633079 17 C 3.633293 3.103020 2.721336 2.071619 2.516162 18 C 2.863375 3.863434 4.302164 3.670865 4.389372 19 O 2.964633 4.528903 5.243663 4.725862 5.510860 20 C 4.389952 4.302002 3.862861 2.703236 2.862196 21 O 5.511314 5.243191 4.527909 3.210709 2.962926 22 H 4.400207 3.438316 2.780381 2.438826 2.592106 23 H 2.592371 2.780868 3.438758 3.604020 4.400203 11 12 13 14 15 11 H 0.000000 12 H 1.742118 0.000000 13 H 2.332146 2.886082 0.000000 14 H 2.886151 2.270310 1.742119 0.000000 15 O 4.894553 5.432851 4.894292 5.432510 0.000000 16 C 2.740027 3.740524 3.291195 4.150546 2.310894 17 C 3.290925 4.150336 2.739684 3.740127 2.310857 18 C 4.036629 4.751015 4.653258 5.271386 1.394210 19 O 4.636222 5.285136 5.651706 6.172661 2.268707 20 C 4.653101 5.271252 4.036037 4.750317 1.394173 21 O 5.651276 6.172162 4.635192 5.283905 2.268720 22 H 3.436745 4.480032 2.385894 3.756841 3.264856 23 H 2.386444 3.757331 3.437301 4.480497 3.264917 16 17 18 19 20 16 C 0.000000 17 C 1.425412 0.000000 18 C 1.483655 2.340354 0.000000 19 O 2.434943 3.509353 1.192055 0.000000 20 C 2.340378 1.483640 2.298355 3.423307 0.000000 21 O 3.509365 2.434884 3.423347 4.480669 1.192058 22 H 2.209867 1.069319 3.301635 4.436930 2.206864 23 H 1.069316 2.209899 2.206891 2.816016 3.301689 21 22 23 21 O 0.000000 22 H 2.815954 0.000000 23 H 4.436991 2.623904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2457700 0.9042221 0.6766533 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.8957238463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000004 0.000000 0.000054 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.622558110 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.70D-02 7.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.37D-03 1.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-05 2.46D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-06 1.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.71D-09 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.62D-11 8.93D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-13 5.95D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002203269 0.007630091 0.005233285 2 1 -0.002149056 -0.000107048 0.001251920 3 6 0.002197633 -0.007627195 0.005229933 4 1 -0.002149887 0.000108166 0.001251746 5 6 0.024276405 0.008248025 -0.027714223 6 1 0.000295732 0.000420586 -0.000616353 7 6 -0.001644946 0.000156319 0.000159153 8 6 -0.001657240 -0.000161109 0.000164077 9 6 0.024254352 -0.008246092 -0.027714849 10 1 0.000292666 -0.000420175 -0.000615428 11 1 -0.000910891 0.000147770 -0.000067832 12 1 0.000494130 -0.000270659 0.000939928 13 1 -0.000912691 -0.000147467 -0.000067202 14 1 0.000492912 0.000268541 0.000940797 15 8 0.000118643 -0.000002539 -0.003998056 16 6 -0.025669609 -0.014035227 0.023064080 17 6 -0.025656959 0.014035537 0.023063799 18 6 -0.000924496 -0.000950727 0.000732010 19 8 0.001761912 0.000041826 -0.000083803 20 6 -0.000910395 0.000949190 0.000729040 21 8 0.001776815 -0.000040390 -0.000084347 22 1 0.002210918 -0.000945339 -0.000898215 23 1 0.002210783 0.000947917 -0.000899460 ------------------------------------------------------------------- Cartesian Forces: Max 0.027714849 RMS 0.009222771 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 = 0.000006371 at pt 18 Maximum DWI gradient std dev = 0.006631003 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.10255 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890656 -0.674908 1.436233 2 1 0 -0.413451 -1.228743 2.220208 3 6 0 -0.890494 0.674333 1.436287 4 1 0 -0.413151 1.227984 2.220307 5 6 0 -1.267302 -1.337343 0.230931 6 1 0 -1.157022 -2.406770 0.204641 7 6 0 -2.460582 -0.779581 -0.534583 8 6 0 -2.460444 0.779612 -0.534459 9 6 0 -1.266956 1.336972 0.231003 10 1 0 -1.156441 2.406382 0.204886 11 1 0 -2.449107 -1.165008 -1.545173 12 1 0 -3.371013 -1.136903 -0.066461 13 1 0 -2.448984 1.165183 -1.544995 14 1 0 -3.370763 1.137033 -0.066202 15 8 0 1.923238 0.000243 0.332768 16 6 0 0.198910 -0.720161 -1.033708 17 6 0 0.198661 0.719977 -1.033676 18 6 0 1.373618 -1.149523 -0.232159 19 8 0 1.794336 -2.240069 0.001038 20 6 0 1.373177 1.149773 -0.232115 21 8 0 1.793272 2.240534 0.001216 22 1 0 -0.072208 1.306675 -1.887047 23 1 0 -0.071790 -1.306965 -1.887055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071949 0.000000 3 C 1.349241 2.112771 0.000000 4 H 2.112765 2.456727 1.071948 0.000000 5 C 1.425986 2.167505 2.375228 3.356798 0.000000 6 H 2.141756 2.450134 3.328842 4.222285 1.075420 7 C 2.521852 3.461411 2.909187 3.976394 1.523491 8 C 2.909208 3.976413 2.521838 3.461384 2.547726 9 C 2.375256 3.356829 1.426017 2.167532 2.674315 10 H 3.328844 4.222285 2.141744 2.450107 3.745457 11 H 3.399669 4.280894 3.834261 4.904117 2.140306 12 H 2.936614 3.739581 3.419327 4.423906 2.134062 13 H 3.834324 4.904185 3.399686 4.280895 3.288300 14 H 3.419265 4.423829 2.936545 3.739501 3.261192 15 O 3.097009 3.245450 3.096650 3.244822 3.461076 16 C 2.699965 3.349867 3.038468 3.841679 2.032240 17 C 3.038547 3.841868 2.699826 3.349745 2.825038 18 C 2.852320 3.035456 3.352069 3.854825 2.687785 19 O 3.423259 3.289653 4.214498 4.671782 3.200217 20 C 3.352281 3.855291 2.851985 3.035039 3.656814 21 O 4.214563 4.672198 3.422721 3.289062 4.713925 22 H 3.954835 4.838836 3.480517 4.122231 3.592341 23 H 3.480558 4.122191 3.954797 4.838690 2.432290 6 7 8 9 10 6 H 0.000000 7 C 2.212118 0.000000 8 C 3.521110 1.559194 0.000000 9 C 3.745449 2.547678 1.523481 0.000000 10 H 4.813153 3.521074 2.212111 1.075422 0.000000 11 H 2.504657 1.081655 2.191625 3.288189 4.181928 12 H 2.566674 1.084298 2.172830 3.261226 4.187222 13 H 4.182014 2.191614 1.081655 2.140297 2.504661 14 H 4.187189 2.172837 1.084295 2.134083 2.566702 15 O 3.911282 4.536330 4.536095 3.460425 3.910279 16 C 2.493333 2.706576 3.093659 2.824899 3.625791 17 C 3.625997 3.093435 2.706217 2.031780 2.492850 18 C 2.859302 3.863859 4.302671 3.656475 4.385963 19 O 2.963066 4.530369 5.244843 4.713769 5.508007 20 C 4.386533 4.302511 3.863299 2.686973 2.858147 21 O 5.508453 5.244373 4.529386 3.199097 2.961384 22 H 4.397915 3.447601 2.794809 2.431969 2.600212 23 H 2.600479 2.795289 3.448041 3.592353 4.397913 11 12 13 14 15 11 H 0.000000 12 H 1.742782 0.000000 13 H 2.330191 2.887179 0.000000 14 H 2.887247 2.273936 1.742785 0.000000 15 O 4.899170 5.429694 4.898918 5.429357 0.000000 16 C 2.733401 3.722041 3.290483 4.138575 2.315068 17 C 3.290209 4.138367 2.733071 3.721657 2.315027 18 C 4.041964 4.747541 4.657648 5.269254 1.393981 19 O 4.642557 5.282269 5.656122 6.171514 2.268404 20 C 4.657488 5.269124 4.041387 4.746858 1.393944 21 O 5.655689 6.171021 4.641539 5.281053 2.268418 22 H 3.446121 4.490849 2.405428 3.771568 3.258242 23 H 2.405966 3.772049 3.446675 4.491309 3.258303 16 17 18 19 20 16 C 0.000000 17 C 1.440138 0.000000 18 C 1.485521 2.349039 0.000000 19 O 2.434380 3.518335 1.191921 0.000000 20 C 2.349065 1.485501 2.299296 3.423852 0.000000 21 O 3.518347 2.434313 3.423895 4.480602 1.191923 22 H 2.215797 1.070433 3.295751 4.430377 2.202851 23 H 1.070430 2.215828 2.202879 2.813895 3.295804 21 22 23 21 O 0.000000 22 H 2.813830 0.000000 23 H 4.430437 2.613641 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2478591 0.9063428 0.6775553 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.4079537517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000030 0.000000 0.000076 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.629489278 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.67D-02 7.11D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-03 1.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-05 2.42D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-06 1.74D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.74D-09 1.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.35D-11 8.33D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.08D-13 6.32D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002680033 0.008008993 0.005740587 2 1 -0.002725861 -0.000207467 0.001520858 3 6 0.002674975 -0.008005737 0.005736525 4 1 -0.002726619 0.000208781 0.001520607 5 6 0.029437012 0.009948296 -0.033303113 6 1 0.000366591 0.000525652 -0.000792297 7 6 -0.001826333 0.000215031 0.000198591 8 6 -0.001838632 -0.000219918 0.000203650 9 6 0.029411624 -0.009946194 -0.033303697 10 1 0.000363246 -0.000525228 -0.000791368 11 1 -0.001138104 0.000191173 -0.000087860 12 1 0.000652711 -0.000364208 0.001167153 13 1 -0.001139796 -0.000190814 -0.000087201 14 1 0.000651482 0.000362044 0.001167933 15 8 0.000597550 -0.000002547 -0.005201902 16 6 -0.031188929 -0.016508876 0.027920988 17 6 -0.031175629 0.016508570 0.027920828 18 6 -0.001165983 -0.001031610 0.001362243 19 8 0.002130268 0.000207924 -0.000203687 20 6 -0.001151244 0.001029904 0.001358693 21 8 0.002146118 -0.000206524 -0.000203559 22 1 0.002482826 -0.001183445 -0.000921306 23 1 0.002482697 0.001186198 -0.000922665 ------------------------------------------------------------------- Cartesian Forces: Max 0.033303697 RMS 0.011100455 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 = 0.000008154 at pt 28 Maximum DWI gradient std dev = 0.005049898 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 1.37819 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889478 -0.671513 1.438631 2 1 0 -0.428078 -1.230230 2.228484 3 6 0 -0.889318 0.670940 1.438683 4 1 0 -0.427782 1.229477 2.228582 5 6 0 -1.254181 -1.332909 0.216151 6 1 0 -1.154967 -2.404112 0.200256 7 6 0 -2.461340 -0.779476 -0.534499 8 6 0 -2.461207 0.779505 -0.534373 9 6 0 -1.253846 1.332539 0.216223 10 1 0 -1.154403 2.403726 0.200506 11 1 0 -2.455227 -1.163979 -1.545635 12 1 0 -3.367455 -1.138930 -0.060130 13 1 0 -2.455111 1.164155 -1.545454 14 1 0 -3.367212 1.139050 -0.059868 15 8 0 1.923517 0.000242 0.330964 16 6 0 0.185026 -0.727323 -1.021170 17 6 0 0.184783 0.727139 -1.021139 18 6 0 1.373063 -1.149947 -0.231447 19 8 0 1.795051 -2.239975 0.000951 20 6 0 1.372628 1.150197 -0.231405 21 8 0 1.793992 2.240440 0.001129 22 1 0 -0.059924 1.300981 -1.892436 23 1 0 -0.059508 -1.301258 -1.892452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071878 0.000000 3 C 1.342452 2.109733 0.000000 4 H 2.109727 2.459707 1.071877 0.000000 5 C 1.436980 2.177721 2.375525 3.361344 0.000000 6 H 2.146150 2.453584 3.325690 4.224438 1.075905 7 C 2.525005 3.459972 2.910052 3.975659 1.525450 8 C 2.910074 3.975679 2.524990 3.459944 2.546075 9 C 2.375557 3.361379 1.437012 2.177749 2.665449 10 H 3.325693 4.224439 2.146137 2.453555 3.738001 11 H 3.405868 4.284588 3.837337 4.907533 2.138911 12 H 2.933452 3.726396 3.415148 4.414662 2.140068 13 H 3.837402 4.907601 3.405884 4.284586 3.283416 14 H 3.415085 4.414584 2.933384 3.726316 3.263689 15 O 3.096954 3.262613 3.096598 3.261990 3.447932 16 C 2.684827 3.345005 3.026588 3.842589 1.992239 17 C 3.026670 3.842777 2.684693 3.344886 2.800947 18 C 2.852569 3.049887 3.350124 3.867356 2.671372 19 O 3.425448 3.305116 4.212640 4.684061 3.188557 20 C 3.350338 3.867819 2.852241 3.049474 3.642286 21 O 4.212706 4.684470 3.424916 3.304523 4.701746 22 H 3.959154 4.850210 3.490157 4.138021 3.579073 23 H 3.490207 4.137994 3.959117 4.850068 2.423727 6 7 8 9 10 6 H 0.000000 7 C 2.210411 0.000000 8 C 3.518716 1.558981 0.000000 9 C 3.737994 2.546023 1.525438 0.000000 10 H 4.807839 3.518678 2.210403 1.075908 0.000000 11 H 2.505343 1.081793 2.190849 3.283301 4.179674 12 H 2.561951 1.084102 2.174071 3.263721 4.185206 13 H 4.179762 2.190838 1.081794 2.138901 2.505345 14 H 4.185175 2.174079 1.084099 2.140088 2.561977 15 O 3.908333 4.536955 4.536724 3.447292 3.907345 16 C 2.469632 2.691249 3.083837 2.800809 3.618015 17 C 3.618213 3.083614 2.690901 1.991791 2.469166 18 C 2.854861 3.864160 4.303043 3.641950 4.382152 19 O 2.961295 4.531736 5.245909 4.701593 5.504822 20 C 4.382714 4.302884 3.863611 2.670578 2.853729 21 O 5.505259 5.245440 4.530763 3.187455 2.959636 22 H 4.393881 3.455299 2.807567 2.423404 2.606595 23 H 2.606865 2.808041 3.455736 3.579084 4.393879 11 12 13 14 15 11 H 0.000000 12 H 1.743420 0.000000 13 H 2.328135 2.888384 0.000000 14 H 2.888453 2.277980 1.743422 0.000000 15 O 4.904124 5.426330 4.903879 5.425997 0.000000 16 C 2.727025 3.703126 3.289816 4.126238 2.319476 17 C 3.289540 4.126033 2.726707 3.702753 2.319430 18 C 4.047603 4.743626 4.662253 5.266797 1.393643 19 O 4.649146 5.278968 5.660685 6.170127 2.268035 20 C 4.662090 5.266671 4.047037 4.742956 1.393604 21 O 5.660248 6.169639 4.648138 5.277766 2.268051 22 H 3.454529 4.500030 2.424054 3.784531 3.251072 23 H 2.424582 3.785006 3.455081 4.500485 3.251133 16 17 18 19 20 16 C 0.000000 17 C 1.454462 0.000000 18 C 1.487852 2.357769 0.000000 19 O 2.434138 3.527236 1.191740 0.000000 20 C 2.357797 1.487829 2.300144 3.424280 0.000000 21 O 3.527249 2.434064 3.424324 4.480415 1.191742 22 H 2.221063 1.071604 3.289283 4.423145 2.198628 23 H 1.071601 2.221093 2.198656 2.811681 3.289334 21 22 23 21 O 0.000000 22 H 2.811615 0.000000 23 H 4.423204 2.602238 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500248 0.9084970 0.6784524 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9534491671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000059 0.000000 0.000101 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.637528741 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.63D-02 6.31D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-03 1.41D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.16D-05 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-06 1.83D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.47D-09 1.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.87D-11 8.56D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-13 6.45D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003011453 0.007621005 0.005626327 2 1 -0.003239348 -0.000320376 0.001698288 3 6 0.003007023 -0.007617390 0.005621760 4 1 -0.003240018 0.000321871 0.001697953 5 6 0.033386560 0.011268699 -0.037277158 6 1 0.000476938 0.000631829 -0.000984688 7 6 -0.001772520 0.000276960 0.000192836 8 6 -0.001784834 -0.000282072 0.000197899 9 6 0.033357016 -0.011265878 -0.037276504 10 1 0.000473349 -0.000631377 -0.000983747 11 1 -0.001342765 0.000223386 -0.000104319 12 1 0.000827804 -0.000453530 0.001377373 13 1 -0.001344374 -0.000222980 -0.000103633 14 1 0.000826559 0.000451304 0.001378071 15 8 0.001233386 -0.000002562 -0.006399603 16 6 -0.035392269 -0.017871724 0.031659387 17 6 -0.035376941 0.017870492 0.031658445 18 6 -0.001531079 -0.001021021 0.002171774 19 8 0.002440030 0.000429693 -0.000387608 20 6 -0.001515737 0.001019053 0.002167593 21 8 0.002456825 -0.000428284 -0.000386898 22 1 0.002521515 -0.001394903 -0.000771103 23 1 0.002521425 0.001397805 -0.000772446 ------------------------------------------------------------------- Cartesian Forces: Max 0.037277158 RMS 0.012476307 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 = 0.000008436 at pt 19 Maximum DWI gradient std dev = 0.003999712 at pt 24 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.65384 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888304 -0.668681 1.440666 2 1 0 -0.443588 -1.232108 2.236640 3 6 0 -0.888146 0.668110 1.440716 4 1 0 -0.443295 1.231362 2.236736 5 6 0 -1.240936 -1.328432 0.201455 6 1 0 -1.152503 -2.401204 0.195361 7 6 0 -2.461968 -0.779357 -0.534431 8 6 0 -2.461840 0.779384 -0.534304 9 6 0 -1.240614 1.328063 0.201527 10 1 0 -1.151956 2.400820 0.195615 11 1 0 -2.461680 -1.162929 -1.546130 12 1 0 -3.363391 -1.141163 -0.053444 13 1 0 -2.461572 1.163107 -1.545946 14 1 0 -3.363153 1.141272 -0.053180 15 8 0 1.923970 0.000241 0.328979 16 6 0 0.171006 -0.734184 -1.008524 17 6 0 0.170770 0.733999 -1.008493 18 6 0 1.372393 -1.150318 -0.230463 19 8 0 1.795783 -2.239818 0.000810 20 6 0 1.371964 1.150567 -0.230422 21 8 0 1.794729 2.240284 0.000988 22 1 0 -0.048974 1.294819 -1.896234 23 1 0 -0.048558 -1.295083 -1.896256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071819 0.000000 3 C 1.336791 2.107594 0.000000 4 H 2.107588 2.463470 1.071818 0.000000 5 C 1.447503 2.187926 2.376217 3.366177 0.000000 6 H 2.149935 2.456861 3.322872 4.226787 1.076428 7 C 2.527781 3.457987 2.910890 3.974595 1.527721 8 C 2.910913 3.974616 2.527765 3.457958 2.544570 9 C 2.376252 3.366216 1.447536 2.187954 2.656495 10 H 3.322876 4.226788 2.149921 2.456829 3.730318 11 H 3.411853 4.287987 3.840568 4.910864 2.138144 12 H 2.929447 3.711874 3.410692 4.404630 2.145894 13 H 3.840634 4.910933 3.411867 4.287981 3.278891 14 H 3.410628 4.404551 2.929380 3.711793 3.266203 15 O 3.097127 3.280729 3.096774 3.280113 3.434860 16 C 2.669262 3.340171 3.014466 3.843494 1.952117 17 C 3.014553 3.843683 2.669133 3.340054 2.776779 18 C 2.852262 3.064486 3.348068 3.880231 2.654763 19 O 3.427241 3.321023 4.211039 4.697013 3.176876 20 C 3.348285 3.880691 2.851941 3.064076 3.627561 21 O 4.211106 4.697415 3.426714 3.320428 4.689475 22 H 3.961655 4.860219 3.497457 4.152223 3.564059 23 H 3.497514 4.152210 3.961618 4.860079 2.413145 6 7 8 9 10 6 H 0.000000 7 C 2.208547 0.000000 8 C 3.516093 1.558741 0.000000 9 C 3.730312 2.544516 1.527707 0.000000 10 H 4.802024 3.516053 2.208536 1.076431 0.000000 11 H 2.506005 1.081971 2.190062 3.278772 4.177243 12 H 2.556879 1.083889 2.175436 3.266232 4.183076 13 H 4.177334 2.190052 1.081972 2.138132 2.506005 14 H 4.183047 2.175443 1.083886 2.145912 2.556903 15 O 3.905058 4.537588 4.537362 3.434231 3.904086 16 C 2.445398 2.675698 3.073703 2.776645 3.609492 17 C 3.609683 3.073482 2.675360 1.951683 2.444949 18 C 2.849762 3.864238 4.303187 3.627230 4.377724 19 O 2.959102 4.532976 5.246836 4.689325 5.501149 20 C 4.378277 4.303030 3.863700 2.653987 2.848651 21 O 5.501579 5.246368 4.532013 3.175794 2.957466 22 H 4.387839 3.461106 2.818235 2.412822 2.610678 23 H 2.610950 2.818704 3.461540 3.564069 4.387837 11 12 13 14 15 11 H 0.000000 12 H 1.744037 0.000000 13 H 2.326036 2.889723 0.000000 14 H 2.889792 2.282435 1.744040 0.000000 15 O 4.909473 5.422660 4.909234 5.422331 0.000000 16 C 2.721007 3.683717 3.289225 4.113429 2.324043 17 C 3.288948 4.113228 2.720700 3.683355 2.323993 18 C 4.053549 4.739100 4.667089 5.263859 1.393197 19 O 4.656040 5.275136 5.665459 6.168412 2.267596 20 C 4.666924 5.263738 4.052994 4.738443 1.393158 21 O 5.665020 6.167929 4.655042 5.273946 2.267614 22 H 3.461828 4.507244 2.441450 3.795288 3.243457 23 H 2.441969 3.795757 3.462377 4.507694 3.243517 16 17 18 19 20 16 C 0.000000 17 C 1.468182 0.000000 18 C 1.490596 2.366407 0.000000 19 O 2.434254 3.535951 1.191535 0.000000 20 C 2.366438 1.490568 2.300886 3.424588 0.000000 21 O 3.535965 2.434172 3.424635 4.480103 1.191538 22 H 2.225595 1.072795 3.282343 4.415378 2.194266 23 H 1.072793 2.225623 2.194294 2.809444 3.282391 21 22 23 21 O 0.000000 22 H 2.809376 0.000000 23 H 4.415435 2.589902 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523145 0.9107131 0.6793566 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.5469365867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000092 0.000000 0.000125 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.646333597 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.59D-02 5.48D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.51D-03 1.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.22D-05 2.08D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-06 1.87D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.99D-09 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.31D-11 8.24D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.70D-13 6.53D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003200039 0.006735878 0.004982191 2 1 -0.003672172 -0.000432419 0.001779374 3 6 0.003196137 -0.006731881 0.004977432 4 1 -0.003672750 0.000434069 0.001778967 5 6 0.036045514 0.012179583 -0.039644561 6 1 0.000623819 0.000729358 -0.001184397 7 6 -0.001493650 0.000332862 0.000150049 8 6 -0.001506041 -0.000338301 0.000155057 9 6 0.036011299 -0.012175564 -0.039641672 10 1 0.000619999 -0.000728855 -0.001183420 11 1 -0.001516906 0.000240847 -0.000113761 12 1 0.001010296 -0.000530033 0.001564567 13 1 -0.001518432 -0.000240401 -0.000113046 14 1 0.001009010 0.000527728 0.001565172 15 8 0.001971714 -0.000002581 -0.007555779 16 6 -0.038179133 -0.018176800 0.034270707 17 6 -0.038161001 0.018174507 0.034268202 18 6 -0.002033399 -0.000935091 0.003085521 19 8 0.002688683 0.000682953 -0.000619519 20 6 -0.002017508 0.000932763 0.003080668 21 8 0.002706416 -0.000681550 -0.000618310 22 1 0.002344093 -0.001555728 -0.000491121 23 1 0.002343974 0.001558658 -0.000492318 ------------------------------------------------------------------- Cartesian Forces: Max 0.039644561 RMS 0.013350259 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 = 0.000007991 at pt 29 Maximum DWI gradient std dev = 0.003341327 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.92948 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887143 -0.666369 1.442290 2 1 0 -0.460039 -1.234365 2.244578 3 6 0 -0.886986 0.665799 1.442338 4 1 0 -0.459748 1.233627 2.244672 5 6 0 -1.227585 -1.323909 0.186872 6 1 0 -1.149465 -2.398034 0.189847 7 6 0 -2.462429 -0.779226 -0.534386 8 6 0 -2.462306 0.779251 -0.534257 9 6 0 -1.227276 1.323542 0.186946 10 1 0 -1.148935 2.397654 0.190105 11 1 0 -2.468505 -1.161890 -1.546634 12 1 0 -3.358736 -1.143582 -0.046326 13 1 0 -2.468403 1.162070 -1.546447 14 1 0 -3.358504 1.143681 -0.046059 15 8 0 1.924610 0.000240 0.326782 16 6 0 0.156889 -0.740666 -0.995736 17 6 0 0.156660 0.740480 -0.995706 18 6 0 1.371553 -1.150633 -0.229185 19 8 0 1.796538 -2.239597 0.000609 20 6 0 1.371130 1.150881 -0.229146 21 8 0 1.795489 2.240063 0.000787 22 1 0 -0.039654 1.288301 -1.898349 23 1 0 -0.039238 -1.288553 -1.898377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071776 0.000000 3 C 1.332168 2.106299 0.000000 4 H 2.106293 2.467992 1.071775 0.000000 5 C 1.457509 2.198022 2.377213 3.371217 0.000000 6 H 2.153158 2.459950 3.320347 4.229300 1.076966 7 C 2.530121 3.455338 2.911624 3.973093 1.530272 8 C 2.911647 3.973115 2.530104 3.455306 2.543196 9 C 2.377252 3.371259 1.457543 2.198050 2.647451 10 H 3.320352 4.229302 2.153143 2.459915 3.722395 11 H 3.417588 4.290976 3.843904 4.914021 2.138030 12 H 2.924463 3.695799 3.405808 4.393624 2.151443 13 H 3.843972 4.914091 3.417601 4.290967 3.274769 14 H 3.405744 4.393543 2.924397 3.695717 3.268650 15 O 3.097528 3.299810 3.097178 3.299198 3.421883 16 C 2.653204 3.335262 3.002003 3.844257 1.911936 17 C 3.002095 3.844447 2.653080 3.335147 2.752512 18 C 2.851323 3.079162 3.345805 3.893369 2.637924 19 O 3.428649 3.337369 4.209657 4.710619 3.165201 20 C 3.346026 3.893826 2.851009 3.078756 3.612613 21 O 4.209726 4.711014 3.428126 3.336769 4.677125 22 H 3.962176 4.868718 3.502238 4.164624 3.547248 23 H 3.502300 4.164623 3.962139 4.868580 2.400350 6 7 8 9 10 6 H 0.000000 7 C 2.206565 0.000000 8 C 3.513263 1.558477 0.000000 9 C 3.722391 2.543139 1.530256 0.000000 10 H 4.795688 3.513221 2.206552 1.076969 0.000000 11 H 2.506648 1.082181 2.189286 3.274648 4.174671 12 H 2.551530 1.083663 2.176914 3.268676 4.180846 13 H 4.174764 2.189277 1.082181 2.138017 2.506646 14 H 4.180820 2.176921 1.083660 2.151459 2.551552 15 O 3.901335 4.538204 4.537981 3.421267 3.900378 16 C 2.420545 2.659917 3.063216 2.752381 3.600062 17 C 3.600246 3.062997 2.659590 1.911519 2.420114 18 C 2.843788 3.864002 4.303021 3.612287 4.372528 19 O 2.956324 4.534061 5.247597 4.676979 5.496891 20 C 4.373071 4.302866 3.863474 2.637168 2.842699 21 O 5.497313 5.247131 4.533107 3.164139 2.954709 22 H 4.379648 3.464810 2.826503 2.400030 2.612051 23 H 2.612323 2.826967 3.465241 3.547259 4.379647 11 12 13 14 15 11 H 0.000000 12 H 1.744641 0.000000 13 H 2.323960 2.891209 0.000000 14 H 2.891277 2.287264 1.744644 0.000000 15 O 4.915251 5.418606 4.915018 5.418281 0.000000 16 C 2.715440 3.663788 3.288745 4.100078 2.328698 17 C 3.288468 4.099881 2.715144 3.663438 2.328643 18 C 4.059784 4.733828 4.672155 5.260309 1.392652 19 O 4.663261 5.270703 5.670489 6.166296 2.267083 20 C 4.671989 5.260192 4.059239 4.733182 1.392613 21 O 5.670048 6.165819 4.662271 5.269525 2.267102 22 H 3.467918 4.512245 2.457355 3.803506 3.235528 23 H 2.457865 3.803968 3.468465 4.512690 3.235587 16 17 18 19 20 16 C 0.000000 17 C 1.481145 0.000000 18 C 1.493680 2.374832 0.000000 19 O 2.434737 3.544390 1.191327 0.000000 20 C 2.374866 1.493647 2.301514 3.424777 0.000000 21 O 3.544406 2.434648 3.424825 4.479661 1.191330 22 H 2.229360 1.073970 3.275059 4.407234 2.189848 23 H 1.073968 2.229386 2.189876 2.807259 3.275104 21 22 23 21 O 0.000000 22 H 2.807190 0.000000 23 H 4.407287 2.576855 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2547652 0.9130125 0.6802775 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.2003543817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000127 0.000000 0.000150 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.655578235 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.56D-02 4.69D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-03 1.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.26D-05 1.84D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-06 1.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.43D-09 9.82D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D-11 7.80D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.51D-13 6.11D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003259457 0.005616451 0.003949909 2 1 -0.004015829 -0.000531607 0.001769819 3 6 0.003255862 -0.005612045 0.003945326 4 1 -0.004016323 0.000533378 0.001769373 5 6 0.037430677 0.012672129 -0.040542507 6 1 0.000794349 0.000808270 -0.001377113 7 6 -0.001023781 0.000373848 0.000087125 8 6 -0.001036365 -0.000379690 0.000092062 9 6 0.037391599 -0.012666512 -0.040536637 10 1 0.000790293 -0.000807686 -0.001376062 11 1 -0.001653949 0.000242168 -0.000113365 12 1 0.001189191 -0.000586600 0.001722268 13 1 -0.001655379 -0.000241697 -0.000112620 14 1 0.001187826 0.000584196 0.001722761 15 8 0.002756962 -0.000002604 -0.008641701 16 6 -0.039570191 -0.017587344 0.035816320 17 6 -0.039548958 0.017583967 0.035811653 18 6 -0.002652796 -0.000797387 0.004026477 19 8 0.002871440 0.000948146 -0.000880540 20 6 -0.002636413 0.000794617 0.004020924 21 8 0.002890093 -0.000946810 -0.000878916 22 1 0.001996243 -0.001653781 -0.000136817 23 1 0.001995992 0.001656591 -0.000137738 ------------------------------------------------------------------- Cartesian Forces: Max 0.040542507 RMS 0.013759074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007353 at pt 29 Maximum DWI gradient std dev = 0.002876970 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 2.20511 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886001 -0.664515 1.443466 2 1 0 -0.477496 -1.236976 2.252201 3 6 0 -0.885845 0.663946 1.443513 4 1 0 -0.477208 1.236246 2.252294 5 6 0 -1.214162 -1.319353 0.172433 6 1 0 -1.145730 -2.394618 0.183643 7 6 0 -2.462687 -0.779085 -0.534365 8 6 0 -2.462568 0.779108 -0.534234 9 6 0 -1.213868 1.318988 0.172509 10 1 0 -1.145217 2.394240 0.183906 11 1 0 -2.475721 -1.160898 -1.547117 12 1 0 -3.353424 -1.146156 -0.038718 13 1 0 -2.475625 1.161080 -1.546927 14 1 0 -3.353198 1.146245 -0.038449 15 8 0 1.925452 0.000240 0.324340 16 6 0 0.142726 -0.746710 -0.982780 17 6 0 0.142504 0.746523 -0.982753 18 6 0 1.370491 -1.150889 -0.227594 19 8 0 1.797321 -2.239308 0.000338 20 6 0 1.370074 1.151136 -0.227557 21 8 0 1.796277 2.239774 0.000517 22 1 0 -0.032184 1.281533 -1.898761 23 1 0 -0.031770 -1.281774 -1.898793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071746 0.000000 3 C 1.328461 2.105762 0.000000 4 H 2.105755 2.473222 1.071745 0.000000 5 C 1.466980 2.207918 2.378427 3.376390 0.000000 6 H 2.155892 2.462845 3.318076 4.231951 1.077499 7 C 2.531972 3.451898 2.912177 3.971040 1.533058 8 C 2.912200 3.971061 2.531956 3.451865 2.541935 9 C 2.378469 3.376435 1.467013 2.207944 2.638341 10 H 3.318082 4.231953 2.155876 2.462807 3.714251 11 H 3.423039 4.293427 3.847289 4.916898 2.138572 12 H 2.918395 3.677977 3.400357 4.381461 2.156623 13 H 3.847357 4.916967 3.423050 4.293414 3.271091 14 H 3.400292 4.381379 2.918330 3.677896 3.270951 15 O 3.098162 3.319866 3.097813 3.319260 3.409043 16 C 2.636609 3.330186 2.989115 3.844754 1.871785 17 C 2.989212 3.844945 2.636492 3.330075 2.728157 18 C 2.849694 3.093841 3.343243 3.906692 2.620845 19 O 3.429695 3.354154 4.208446 4.724855 3.153563 20 C 3.343468 3.907147 2.849386 3.093437 3.597440 21 O 4.208516 4.725243 3.429176 3.353550 4.664727 22 H 3.960630 4.875622 3.504418 4.175088 3.528672 23 H 3.504485 4.175096 3.960591 4.875486 2.385254 6 7 8 9 10 6 H 0.000000 7 C 2.204509 0.000000 8 C 3.510263 1.558194 0.000000 9 C 3.714248 2.541876 1.533039 0.000000 10 H 4.788858 3.510219 2.204493 1.077502 0.000000 11 H 2.507284 1.082413 2.188545 3.270967 4.172013 12 H 2.545980 1.083429 2.178487 3.270972 4.178534 13 H 4.172108 2.188536 1.082414 2.138557 2.507280 14 H 4.178510 2.178494 1.083426 2.156635 2.545999 15 O 3.897088 4.538776 4.538558 3.408442 3.896148 16 C 2.395049 2.643918 3.052355 2.728030 3.589641 17 C 3.589818 3.052140 2.643602 1.871388 2.394638 18 C 2.836784 3.863366 4.302471 3.597121 4.366469 19 O 2.952840 4.534956 5.248167 4.664587 5.491993 20 C 4.367004 4.302318 3.862848 2.620111 2.835718 21 O 5.492406 5.247703 4.534012 3.152522 2.951250 22 H 4.369265 3.466276 2.832160 2.384940 2.610452 23 H 2.610721 2.832616 3.466703 3.528684 4.369265 11 12 13 14 15 11 H 0.000000 12 H 1.745236 0.000000 13 H 2.321978 2.892847 0.000000 14 H 2.892914 2.292401 1.745239 0.000000 15 O 4.921475 5.414108 4.921247 5.413786 0.000000 16 C 2.710405 3.643333 3.288417 4.086138 2.333369 17 C 3.288140 4.085946 2.710120 3.642996 2.333309 18 C 4.066274 4.727691 4.677440 5.256028 1.392016 19 O 4.670811 5.265613 5.675802 6.163709 2.266488 20 C 4.677272 5.255915 4.065739 4.727058 1.391976 21 O 5.675360 6.163236 4.669829 5.264448 2.266509 22 H 3.472750 4.514872 2.471578 3.808962 3.227419 23 H 2.472080 3.809416 3.473294 4.515311 3.227476 16 17 18 19 20 16 C 0.000000 17 C 1.493233 0.000000 18 C 1.497021 2.382936 0.000000 19 O 2.435580 3.552473 1.191131 0.000000 20 C 2.382973 1.496983 2.302024 3.424848 0.000000 21 O 3.552491 2.435484 3.424897 4.479082 1.191134 22 H 2.232350 1.075093 3.267564 4.398862 2.185464 23 H 1.075092 2.232373 2.185491 2.805199 3.267605 21 22 23 21 O 0.000000 22 H 2.805130 0.000000 23 H 4.398913 2.563307 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574062 0.9154118 0.6812225 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9236470836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000164 0.000000 0.000173 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.664967934 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.52D-02 4.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.59D-03 1.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.29D-05 1.69D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-06 1.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.85D-09 1.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.65D-11 8.34D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.66D-13 5.73D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003201233 0.004456645 0.002673158 2 1 -0.004265721 -0.000608381 0.001680769 3 6 0.003197635 -0.004451797 0.002669144 4 1 -0.004266156 0.000610231 0.001680329 5 6 0.037597626 0.012748435 -0.040134094 6 1 0.000970777 0.000860316 -0.001546702 7 6 -0.000407921 0.000393322 0.000022287 8 6 -0.000420858 -0.000399623 0.000027169 9 6 0.037553825 -0.012740919 -0.040124772 10 1 0.000966472 -0.000859618 -0.001545536 11 1 -0.001748674 0.000227657 -0.000101484 12 1 0.001353369 -0.000618125 0.001844185 13 1 -0.001749997 -0.000227179 -0.000100711 14 1 0.001351876 0.000615607 0.001844545 15 8 0.003538943 -0.000002632 -0.009633404 16 6 -0.039638894 -0.016290264 0.036366255 17 6 -0.039614663 0.016285882 0.036359028 18 6 -0.003345363 -0.000632156 0.004926188 19 8 0.002981355 0.001211073 -0.001152394 20 6 -0.003328553 0.000628872 0.004919934 21 8 0.003000898 -0.001209891 -0.001150441 22 1 0.001536641 -0.001687325 0.000238544 23 1 0.001536149 0.001689869 0.000238004 ------------------------------------------------------------------- Cartesian Forces: Max 0.040134094 RMS 0.013746921 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= -0.0027060116 Current lowest Hessian eigenvalue = 0.0002365639 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006779 at pt 29 Maximum DWI gradient std dev = 0.002536844 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.48074 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884886 -0.663052 1.444167 2 1 0 -0.496041 -1.239908 2.259421 3 6 0 -0.884732 0.662485 1.444212 4 1 0 -0.495754 1.239185 2.259512 5 6 0 -1.200713 -1.314783 0.158170 6 1 0 -1.141207 -2.390988 0.176708 7 6 0 -2.462706 -0.778940 -0.534365 8 6 0 -2.462592 0.778961 -0.534232 9 6 0 -1.200435 1.314421 0.158250 10 1 0 -1.140714 2.390613 0.176976 11 1 0 -2.483342 -1.159990 -1.547542 12 1 0 -3.347393 -1.148843 -0.030569 13 1 0 -2.483251 1.160175 -1.547349 14 1 0 -3.347173 1.148920 -0.030299 15 8 0 1.926511 0.000239 0.321613 16 6 0 0.128576 -0.752267 -0.969636 17 6 0 0.128364 0.752078 -0.969612 18 6 0 1.369160 -1.151087 -0.225673 19 8 0 1.798132 -2.238944 -0.000010 20 6 0 1.368749 1.151332 -0.225639 21 8 0 1.797094 2.239411 0.000170 22 1 0 -0.026706 1.274602 -1.897507 23 1 0 -0.026294 -1.274833 -1.897540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071728 0.000000 3 C 1.325537 2.105883 0.000000 4 H 2.105877 2.479093 1.071728 0.000000 5 C 1.475903 2.217527 2.379778 3.381621 0.000000 6 H 2.158221 2.465547 3.316028 4.234718 1.078008 7 C 2.533286 3.447536 2.912470 3.968309 1.536021 8 C 2.912494 3.968331 2.533269 3.447501 2.540772 9 C 2.379822 3.381669 1.475936 2.217552 2.629205 10 H 3.316035 4.234721 2.158203 2.465505 3.705930 11 H 3.428168 4.295198 3.850658 4.919371 2.139755 12 H 2.911148 3.658217 3.394200 4.367951 2.161341 13 H 3.850726 4.919440 3.428177 4.295181 3.267891 14 H 3.394135 4.367868 2.911086 3.658138 3.273018 15 O 3.099038 3.340932 3.098691 3.340331 3.396399 16 C 2.619448 3.324869 2.975732 3.844876 1.831769 17 C 2.975835 3.845068 2.619339 3.324762 2.703747 18 C 2.847326 3.108466 3.340298 3.920134 2.603532 19 O 3.430404 3.371400 4.207354 4.739699 3.142000 20 C 3.340526 3.920586 2.847025 3.108065 3.582062 21 O 4.207426 4.740079 3.429890 3.370791 4.652323 22 H 3.956989 4.880890 3.503995 4.183547 3.508421 23 H 3.504064 4.183564 3.956947 4.880755 2.367867 6 7 8 9 10 6 H 0.000000 7 C 2.202426 0.000000 8 C 3.507145 1.557901 0.000000 9 C 3.705928 2.540710 1.535998 0.000000 10 H 4.781601 3.507098 2.202408 1.078010 0.000000 11 H 2.507931 1.082661 2.187866 3.267766 4.169340 12 H 2.540304 1.083194 2.180132 3.273034 4.176153 13 H 4.169437 2.187858 1.082662 2.139738 2.507924 14 H 4.176132 2.180140 1.083191 2.161348 2.540321 15 O 3.892282 4.539278 4.539064 3.395815 3.891359 16 C 2.368936 2.627721 3.041115 2.703627 3.578199 17 C 3.578368 3.040904 2.627419 1.831396 2.368548 18 C 2.828641 3.862251 4.301467 3.581752 4.359499 19 O 2.948570 4.535625 5.248515 4.652189 5.486433 20 C 4.360022 4.301315 3.861744 2.602821 2.827599 21 O 5.486836 5.248054 4.534691 3.140983 2.947005 22 H 4.356722 3.465443 2.835087 2.367565 2.605758 23 H 2.606019 2.835535 3.465866 3.508436 4.356724 11 12 13 14 15 11 H 0.000000 12 H 1.745828 0.000000 13 H 2.320165 2.894637 0.000000 14 H 2.894702 2.297763 1.745831 0.000000 15 O 4.928152 5.409112 4.927928 5.408795 0.000000 16 C 2.705980 3.622358 3.288286 4.071572 2.337982 17 C 3.288010 4.071386 2.705708 3.622037 2.337918 18 C 4.072983 4.720587 4.682930 5.250905 1.391299 19 O 4.678677 5.259818 5.681418 6.160577 2.265803 20 C 4.682761 5.250796 4.072457 4.719967 1.391258 21 O 5.680975 6.160110 4.677705 5.258668 2.265826 22 H 3.476317 4.515031 2.484013 3.811531 3.219247 23 H 2.484506 3.811975 3.476857 4.515463 3.219301 16 17 18 19 20 16 C 0.000000 17 C 1.504344 0.000000 18 C 1.500529 2.390618 0.000000 19 O 2.436761 3.560122 1.190956 0.000000 20 C 2.390659 1.500486 2.302419 3.424800 0.000000 21 O 3.560142 2.436657 3.424852 4.478356 1.190959 22 H 2.234559 1.076135 3.259975 4.390392 2.181200 23 H 1.076135 2.234578 2.181226 2.803331 3.260012 21 22 23 21 O 0.000000 22 H 2.803262 0.000000 23 H 4.390440 2.549436 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602621 0.9179248 0.6821978 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.7254672780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000204 0.000000 0.000194 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.674237702 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.49D-02 4.77D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.63D-03 2.03D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.31D-05 1.60D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-06 1.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.33D-09 1.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-11 9.17D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.74D-13 6.09D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003029669 0.003374761 0.001279315 2 1 -0.004418039 -0.000655709 0.001525686 3 6 0.003025711 -0.003369440 0.001276256 4 1 -0.004418451 0.000657589 0.001525307 5 6 0.036609283 0.012414471 -0.038562920 6 1 0.001133729 0.000879483 -0.001677247 7 6 0.000304261 0.000387404 -0.000027836 8 6 0.000290786 -0.000394209 -0.000022971 9 6 0.036561234 -0.012404866 -0.038549973 10 1 0.001129170 -0.000878647 -0.001675926 11 1 -0.001796879 0.000198768 -0.000077617 12 1 0.001492108 -0.000621309 0.001924349 13 1 -0.001798085 -0.000198305 -0.000076820 14 1 0.001490439 0.000618664 0.001924558 15 8 0.004275637 -0.000002669 -0.010508512 16 6 -0.038471787 -0.014458213 0.035971404 17 6 -0.038445018 0.014453003 0.035961440 18 6 -0.004052473 -0.000459172 0.005726270 19 8 0.003010364 0.001460717 -0.001418138 20 6 -0.004035316 0.000455333 0.005719345 21 8 0.003030753 -0.001459806 -0.001415946 22 1 0.001026863 -0.001662134 0.000590034 23 1 0.001026043 0.001664284 0.000589945 ------------------------------------------------------------------- Cartesian Forces: Max 0.038562920 RMS 0.013352438 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 = 0.000006368 at pt 29 Maximum DWI gradient std dev = 0.002316925 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.75637 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883813 -0.661917 1.444362 2 1 0 -0.515786 -1.243118 2.266155 3 6 0 -0.883660 0.661352 1.444406 4 1 0 -0.515501 1.242403 2.266244 5 6 0 -1.187295 -1.310229 0.144119 6 1 0 -1.135837 -2.387190 0.169022 7 6 0 -2.462447 -0.778796 -0.534378 8 6 0 -2.462338 0.778813 -0.534243 9 6 0 -1.187036 1.309871 0.144206 10 1 0 -1.135365 2.386820 0.169297 11 1 0 -2.491378 -1.159207 -1.547865 12 1 0 -3.340582 -1.151589 -0.021828 13 1 0 -2.491293 1.159393 -1.547668 14 1 0 -3.340370 1.151654 -0.021558 15 8 0 1.927812 0.000238 0.318548 16 6 0 0.114506 -0.757287 -0.956286 17 6 0 0.114304 0.757096 -0.956267 18 6 0 1.367517 -1.151228 -0.223399 19 8 0 1.798973 -2.238499 -0.000444 20 6 0 1.367113 1.151473 -0.223367 21 8 0 1.797940 2.238966 -0.000264 22 1 0 -0.023275 1.267565 -1.894662 23 1 0 -0.022868 -1.267788 -1.894695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071719 0.000000 3 C 1.323269 2.106563 0.000000 4 H 2.106556 2.485521 1.071718 0.000000 5 C 1.484264 2.226761 2.381191 3.386835 0.000000 6 H 2.160226 2.468062 3.314183 4.237583 1.078478 7 C 2.534000 3.442102 2.912418 3.964761 1.539088 8 C 2.912443 3.964782 2.533984 3.442066 2.539686 9 C 2.381239 3.386886 1.484296 2.226782 2.620099 10 H 3.314191 4.237586 2.160208 2.468017 3.697499 11 H 3.432927 4.296132 3.853944 4.921306 2.141554 12 H 2.902621 3.636305 3.387192 4.352880 2.165491 13 H 3.854011 4.921374 3.432934 4.296111 3.265209 14 H 3.387128 4.352796 2.902563 3.636229 3.274760 15 O 3.100184 3.363076 3.099839 3.362480 3.384027 16 C 2.601701 3.319251 2.961790 3.844525 1.792016 17 C 2.961900 3.844719 2.601601 3.319150 2.679335 18 C 2.844176 3.123004 3.336888 3.933644 2.586004 19 O 3.430804 3.389154 4.206335 4.755139 3.130556 20 C 3.337120 3.934094 2.843882 3.122606 3.566513 21 O 4.206407 4.755511 3.430294 3.388540 4.639963 22 H 3.951266 4.884516 3.501019 4.189995 3.486630 23 H 3.501086 4.190018 3.951220 4.884380 2.348287 6 7 8 9 10 6 H 0.000000 7 C 2.200363 0.000000 8 C 3.503964 1.557609 0.000000 9 C 3.697499 2.539621 1.539061 0.000000 10 H 4.774010 3.503916 2.200343 1.078480 0.000000 11 H 2.508612 1.082916 2.187281 3.265082 4.166740 12 H 2.534567 1.082961 2.181820 3.274769 4.173709 13 H 4.166838 2.187273 1.082916 2.141533 2.508602 14 H 4.173692 2.181828 1.082958 2.165493 2.534583 15 O 3.886916 4.539686 4.539476 3.383461 3.886013 16 C 2.342277 2.611351 3.029496 2.679223 3.565742 17 C 3.565902 3.029290 2.611064 1.791671 2.341915 18 C 2.819287 3.860575 4.299939 3.566214 4.351599 19 O 2.943457 4.536025 5.248608 4.639838 5.480212 20 C 4.352110 4.299790 3.860079 2.585319 2.818273 21 O 5.480605 5.248149 4.535102 3.129564 2.941919 22 H 4.342099 3.462301 2.835250 2.348001 2.597961 23 H 2.598209 2.835687 3.462718 3.486650 4.342104 11 12 13 14 15 11 H 0.000000 12 H 1.746423 0.000000 13 H 2.318601 2.896570 0.000000 14 H 2.896633 2.303244 1.746426 0.000000 15 O 4.935287 5.403567 4.935067 5.403256 0.000000 16 C 2.702247 3.600877 3.288401 4.056346 2.342462 17 C 3.288128 4.056167 2.701987 3.600574 2.342391 18 C 4.079871 4.712412 4.688612 5.244828 1.390508 19 O 4.686843 5.253271 5.687351 6.156820 2.265017 20 C 4.688442 5.244722 4.079354 4.711807 1.390466 21 O 5.686907 6.156358 4.685879 5.252136 2.265041 22 H 3.478653 4.512687 2.494638 3.811178 3.211099 23 H 2.495120 3.811608 3.479190 4.513111 3.211150 16 17 18 19 20 16 C 0.000000 17 C 1.514383 0.000000 18 C 1.504112 2.397778 0.000000 19 O 2.438248 3.567253 1.190807 0.000000 20 C 2.397824 1.504063 2.302701 3.424632 0.000000 21 O 3.567277 2.438137 3.424686 4.477465 1.190810 22 H 2.235969 1.077076 3.252382 4.381910 2.177127 23 H 1.077076 2.235982 2.177151 2.801709 3.252415 21 22 23 21 O 0.000000 22 H 2.801640 0.000000 23 H 4.381956 2.535353 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633559 0.9205634 0.6832085 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.6138197229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000244 0.000000 0.000213 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.683145394 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.46D-02 4.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.67D-03 2.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.33D-05 1.54D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-06 1.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.40D-09 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.88D-11 9.64D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.76D-13 6.21D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002740989 0.002429620 -0.000122431 2 1 -0.004468028 -0.000668592 0.001318702 3 6 0.002736305 -0.002423797 -0.000124177 4 1 -0.004468465 0.000670449 0.001318446 5 6 0.034521990 0.011675645 -0.035940701 6 1 0.001263915 0.000861809 -0.001753938 7 6 0.001060329 0.000354732 -0.000048707 8 6 0.001046128 -0.000362075 -0.000043813 9 6 0.034470537 -0.011663907 -0.035924288 10 1 0.001259113 -0.000860819 -0.001752442 11 1 -0.001794900 0.000157692 -0.000042220 12 1 0.001594779 -0.000594281 0.001956862 13 1 -0.001795988 -0.000157270 -0.000041407 14 1 0.001592883 0.000591507 0.001956910 15 8 0.004933710 -0.000002723 -0.011243156 16 6 -0.036148694 -0.012239413 0.034655074 17 6 -0.036120189 0.012233658 0.034642461 18 6 -0.004706255 -0.000291693 0.006375890 19 8 0.002949779 0.001686941 -0.001661581 20 6 -0.004688872 0.000287297 0.006368360 21 8 0.002970963 -0.001686444 -0.001659249 22 1 0.000525581 -0.001588307 0.000882511 23 1 0.000524390 0.001589971 0.000882895 ------------------------------------------------------------------- Cartesian Forces: Max 0.036148694 RMS 0.012604967 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 = 0.000006142 at pt 29 Maximum DWI gradient std dev = 0.002224531 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.03199 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882807 -0.661053 1.444015 2 1 0 -0.536897 -1.246558 2.272326 3 6 0 -0.882656 0.660491 1.444059 4 1 0 -0.536614 1.245853 2.272415 5 6 0 -1.173978 -1.305729 0.130328 6 1 0 -1.129579 -2.383287 0.160583 7 6 0 -2.461864 -0.778659 -0.534392 8 6 0 -2.461761 0.778673 -0.534255 9 6 0 -1.173741 1.305376 0.130421 10 1 0 -1.129130 2.382922 0.160865 11 1 0 -2.499847 -1.158595 -1.548031 12 1 0 -3.332920 -1.154331 -0.012432 13 1 0 -2.499767 1.158783 -1.547830 14 1 0 -3.332718 1.154383 -0.012161 15 8 0 1.929389 0.000237 0.315069 16 6 0 0.100593 -0.761717 -0.942713 17 6 0 0.100403 0.761524 -0.942699 18 6 0 1.365518 -1.151315 -0.220741 19 8 0 1.799840 -2.237959 -0.000977 20 6 0 1.365120 1.151557 -0.220712 21 8 0 1.798814 2.238426 -0.000796 22 1 0 -0.021868 1.260435 -1.890329 23 1 0 -0.021468 -1.260651 -1.890360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071713 0.000000 3 C 1.321544 2.107704 0.000000 4 H 2.107697 2.492412 1.071712 0.000000 5 C 1.492033 2.235516 2.382599 3.391952 0.000000 6 H 2.161986 2.470401 3.312532 4.240530 1.078896 7 C 2.534037 3.435417 2.911926 3.960227 1.542175 8 C 2.911951 3.960248 2.534021 3.435381 2.538659 9 C 2.382649 3.392005 1.492063 2.235533 2.611106 10 H 3.312541 4.240534 2.161967 2.470352 3.689050 11 H 3.437253 4.296049 3.857069 4.922546 2.143937 12 H 2.892683 3.611976 3.379162 4.335982 2.168947 13 H 3.857136 4.922612 3.437257 4.296024 3.263088 14 H 3.379101 4.335899 2.892630 3.611905 3.276066 15 O 3.101655 3.386431 3.101314 3.385842 3.372027 16 C 2.583346 3.313297 2.947225 3.843620 1.752683 17 C 2.947342 3.843816 2.583258 3.313203 2.654989 18 C 2.840199 3.137457 3.332940 3.947194 2.568294 19 O 3.430922 3.407509 4.205345 4.771192 3.119277 20 C 3.333174 3.947641 2.839914 3.137063 3.550846 21 O 4.205419 4.771556 3.430418 3.406891 4.627712 22 H 3.943499 4.886509 3.495573 4.194474 3.463468 23 H 3.495637 4.194498 3.943448 4.886372 2.326691 6 7 8 9 10 6 H 0.000000 7 C 2.198364 0.000000 8 C 3.500786 1.557332 0.000000 9 C 3.689051 2.538590 1.542143 0.000000 10 H 4.766208 3.500736 2.198343 1.078898 0.000000 11 H 2.509356 1.083171 2.186824 3.262961 4.164316 12 H 2.528830 1.082733 2.183512 3.276069 4.171197 13 H 4.164414 2.186818 1.083172 2.143913 2.509343 14 H 4.171183 2.183520 1.082731 2.168943 2.528843 15 O 3.881022 4.539974 4.539769 3.371482 3.880141 16 C 2.315183 2.594841 3.017498 2.654886 3.552303 17 C 3.552452 3.017298 2.594572 1.752371 2.314851 18 C 2.808678 3.858251 4.297814 3.550561 4.342777 19 O 2.937467 4.536101 5.248400 4.627599 5.473353 20 C 4.343274 4.297666 3.857767 2.567639 2.807694 21 O 5.473733 5.247943 4.535190 3.118314 2.935961 22 H 4.325502 3.456884 2.832685 2.326427 2.587161 23 H 2.587390 2.833108 3.457295 3.463493 4.325513 11 12 13 14 15 11 H 0.000000 12 H 1.747025 0.000000 13 H 2.317377 2.898636 0.000000 14 H 2.898695 2.308714 1.747027 0.000000 15 O 4.942890 5.397423 4.942675 5.397119 0.000000 16 C 2.699298 3.578908 3.288823 4.040419 2.346717 17 C 3.288553 4.040248 2.699052 3.578625 2.346641 18 C 4.086906 4.703055 4.694480 5.237668 1.389645 19 O 4.695286 5.245913 5.693613 6.152338 2.264110 20 C 4.694310 5.237565 4.086397 4.702466 1.389603 21 O 5.693169 6.151880 4.694330 5.244797 2.264136 22 H 3.479835 4.507844 2.503521 3.807951 3.203012 23 H 2.503990 3.808364 3.480366 4.508259 3.203061 16 17 18 19 20 16 C 0.000000 17 C 1.523241 0.000000 18 C 1.507669 2.404306 0.000000 19 O 2.440000 3.573769 1.190684 0.000000 20 C 2.404357 1.507614 2.302872 3.424337 0.000000 21 O 3.573796 2.439882 3.424393 4.476386 1.190688 22 H 2.236531 1.077899 3.244827 4.373447 2.173295 23 H 1.077901 2.236538 2.173318 2.800368 3.244857 21 22 23 21 O 0.000000 22 H 2.800301 0.000000 23 H 4.373491 2.521086 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2667130 0.9233393 0.6842591 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5967362321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000285 0.000000 0.000231 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.691464015 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.43D-02 5.33D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.71D-03 2.28D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.36D-05 1.45D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-06 1.91D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.51D-09 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-11 9.77D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.79D-13 5.95D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002323694 0.001640805 -0.001435556 2 1 -0.004408757 -0.000643348 0.001073865 3 6 0.002317937 -0.001634459 -0.001435688 4 1 -0.004409278 0.000645119 0.001073792 5 6 0.031382603 0.010535186 -0.032350810 6 1 0.001342862 0.000805022 -0.001763295 7 6 0.001804002 0.000295974 -0.000027384 8 6 0.001788911 -0.000303886 -0.000022420 9 6 0.031329030 -0.010521453 -0.032331476 10 1 0.001337858 -0.000803881 -0.001761631 11 1 -0.001739117 0.000107188 0.000003450 12 1 0.001650126 -0.000536243 0.001935334 13 1 -0.001740097 -0.000106839 0.000004264 14 1 0.001647966 0.000533343 0.001935221 15 8 0.005488081 -0.000002791 -0.011808055 16 6 -0.032735541 -0.009761275 0.032413862 17 6 -0.032706468 0.009755409 0.032399031 18 6 -0.005231619 -0.000135834 0.006827094 19 8 0.002790378 0.001878005 -0.001865837 20 6 -0.005214201 0.000130910 0.006819074 21 8 0.002812299 -0.001878080 -0.001863472 22 1 0.000085437 -0.001477268 0.001089905 23 1 0.000083897 0.001478396 0.001090732 ------------------------------------------------------------------- Cartesian Forces: Max 0.032735541 RMS 0.011525273 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 = 0.000006087 at pt 29 Maximum DWI gradient std dev = 0.002286096 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.30761 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881913 -0.660414 1.443074 2 1 0 -0.559627 -1.250175 2.277863 3 6 0 -0.881766 0.659855 1.443118 4 1 0 -0.559347 1.249478 2.277952 5 6 0 -1.160855 -1.301343 0.116858 6 1 0 -1.122405 -2.379357 0.151397 7 6 0 -2.460899 -0.778538 -0.534385 8 6 0 -2.460803 0.778549 -0.534247 9 6 0 -1.160642 1.300997 0.116961 10 1 0 -1.121983 2.378999 0.151689 11 1 0 -2.508776 -1.158209 -1.547970 12 1 0 -3.324318 -1.156983 -0.002289 13 1 0 -2.508701 1.158398 -1.547764 14 1 0 -3.324128 1.157019 -0.002020 15 8 0 1.931301 0.000236 0.311062 16 6 0 0.086938 -0.765487 -0.928895 17 6 0 0.086760 0.765291 -0.928888 18 6 0 1.363113 -1.151343 -0.217650 19 8 0 1.800729 -2.237306 -0.001625 20 6 0 1.362723 1.151583 -0.217626 21 8 0 1.799710 2.237773 -0.001444 22 1 0 -0.022377 1.253168 -1.884626 23 1 0 -0.021985 -1.253380 -1.884651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071708 0.000000 3 C 1.320269 2.109214 0.000000 4 H 2.109208 2.499653 1.071707 0.000000 5 C 1.499149 2.243665 2.383936 3.396885 0.000000 6 H 2.163569 2.472575 3.311082 4.243550 1.079253 7 C 2.533278 3.427246 2.910869 3.954490 1.545173 8 C 2.910894 3.954510 2.533262 3.427210 2.537666 9 C 2.383987 3.396938 1.499176 2.243678 2.602339 10 H 3.311093 4.243555 2.163550 2.472523 3.680712 11 H 3.441050 4.294722 3.859939 4.922896 2.146866 12 H 2.881145 3.584870 3.369891 4.316899 2.171545 13 H 3.860004 4.922960 3.441052 4.294692 3.261592 14 H 3.369832 4.316817 2.881099 3.584806 3.276801 15 O 3.103560 3.411240 3.103223 3.410658 3.360544 16 C 2.564361 3.307002 2.931967 3.842087 1.713980 17 C 2.932092 3.842287 2.564288 3.306919 2.630799 18 C 2.835341 3.151870 3.328373 3.960786 2.550453 19 O 3.430789 3.426627 4.204355 4.787911 3.108222 20 C 3.328610 3.961229 2.835066 3.151483 3.535134 21 O 4.204429 4.788266 3.430291 3.426007 4.615656 22 H 3.933724 4.886888 3.487757 4.197070 3.439127 23 H 3.487813 4.197093 3.933667 4.886749 2.303338 6 7 8 9 10 6 H 0.000000 7 C 2.196472 0.000000 8 C 3.497683 1.557086 0.000000 9 C 3.680714 2.537594 1.545135 0.000000 10 H 4.758356 3.497632 2.196449 1.079254 0.000000 11 H 2.510195 1.083419 2.186542 3.261465 4.162196 12 H 2.523140 1.082515 2.185159 3.276794 4.168592 13 H 4.162293 2.186537 1.083420 2.146837 2.510178 14 H 4.168582 2.185167 1.082513 2.171534 2.523153 15 O 3.874672 4.540121 4.539922 3.360024 3.873817 16 C 2.287820 2.578232 3.005125 2.630707 3.537929 17 C 3.538066 3.004930 2.577983 1.713707 2.287523 18 C 2.796787 3.855175 4.295003 3.534865 4.333062 19 O 2.930582 4.535781 5.247830 4.615557 5.465896 20 C 4.333541 4.294856 3.854706 2.549832 2.795838 21 O 5.466261 5.247375 4.534885 3.107290 2.929110 22 H 4.307052 3.449256 2.827492 2.303103 2.573559 23 H 2.573760 2.827896 3.449660 3.439161 4.307070 11 12 13 14 15 11 H 0.000000 12 H 1.747638 0.000000 13 H 2.316607 2.900813 0.000000 14 H 2.900869 2.314003 1.747641 0.000000 15 O 4.950988 5.390629 4.950777 5.390334 0.000000 16 C 2.697261 3.556478 3.289631 4.023741 2.350639 17 C 3.289365 4.023578 2.697028 3.556219 2.350556 18 C 4.094060 4.692379 4.700537 5.229269 1.388708 19 O 4.703984 5.237671 5.700223 6.146999 2.263055 20 C 4.700368 5.229169 4.093561 4.691811 1.388665 21 O 5.699780 6.146547 4.703037 5.236578 2.263083 22 H 3.479980 4.500538 2.510830 3.801974 3.194955 23 H 2.511283 3.802365 3.480506 4.500941 3.195002 16 17 18 19 20 16 C 0.000000 17 C 1.530777 0.000000 18 C 1.511085 2.410066 0.000000 19 O 2.441959 3.579538 1.190584 0.000000 20 C 2.410122 1.511025 2.302926 3.423897 0.000000 21 O 3.579570 2.441834 3.423955 4.475079 1.190588 22 H 2.236143 1.078596 3.237292 4.364953 2.169726 23 H 1.078598 2.236144 2.169746 2.799318 3.237319 21 22 23 21 O 0.000000 22 H 2.799253 0.000000 23 H 4.364996 2.506548 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2703653 0.9262645 0.6853532 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.6829928286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000328 0.000000 0.000249 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.698975544 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.40D-02 5.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.75D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.39D-05 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-06 1.93D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.64D-09 9.78D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.06D-11 9.60D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.87D-13 6.67D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001758730 0.001005480 -0.002566948 2 1 -0.004229764 -0.000576853 0.000804994 3 6 0.001751602 -0.000998608 -0.002565265 4 1 -0.004230438 0.000578475 0.000805160 5 6 0.027235460 0.008996641 -0.027861377 6 1 0.001352995 0.000708254 -0.001692923 7 6 0.002471457 0.000213502 0.000047954 8 6 0.002455378 -0.000222016 0.000053011 9 6 0.027181598 -0.008981310 -0.027840146 10 1 0.001347878 -0.000706984 -0.001691135 11 1 -0.001625414 0.000050728 0.000057338 12 1 0.001645162 -0.000447356 0.001852048 13 1 -0.001626314 -0.000050488 0.000058136 14 1 0.001642719 0.000444348 0.001851794 15 8 0.005921123 -0.000002886 -0.012162673 16 6 -0.028288479 -0.007141940 0.029224300 17 6 -0.028260453 0.007136575 0.029208133 18 6 -0.005544166 0.000008181 0.007028353 19 8 0.002521950 0.002018004 -0.002010960 20 6 -0.005527001 -0.000013497 0.007020028 21 8 0.002544539 -0.002018857 -0.002008690 22 1 -0.000248383 -0.001338964 0.001193843 23 1 -0.000250178 0.001339570 0.001195027 ------------------------------------------------------------------- Cartesian Forces: Max 0.029224300 RMS 0.010129446 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 = 0.000006164 at pt 19 Maximum DWI gradient std dev = 0.002562178 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 3.58321 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881219 -0.659961 1.441459 2 1 0 -0.584383 -1.253891 2.282695 3 6 0 -0.881075 0.659406 1.441505 4 1 0 -0.584108 1.253204 2.282786 5 6 0 -1.148057 -1.297161 0.103807 6 1 0 -1.114304 -2.375513 0.141486 7 6 0 -2.459472 -0.778444 -0.534322 8 6 0 -2.459385 0.778450 -0.534180 9 6 0 -1.147871 1.296823 0.103921 10 1 0 -1.113913 2.375163 0.141789 11 1 0 -2.518214 -1.158126 -1.547581 12 1 0 -3.314659 -1.159422 0.008733 13 1 0 -2.518144 1.158317 -1.547370 14 1 0 -3.314484 1.159439 0.009001 15 8 0 1.933658 0.000235 0.306340 16 6 0 0.073685 -0.768493 -0.914811 17 6 0 0.073521 0.768294 -0.914813 18 6 0 1.360246 -1.151302 -0.214051 19 8 0 1.801630 -2.236511 -0.002416 20 6 0 1.359865 1.151539 -0.214031 21 8 0 1.800620 2.236977 -0.002234 22 1 0 -0.024584 1.245649 -1.877671 23 1 0 -0.024204 -1.245858 -1.877689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071700 0.000000 3 C 1.319368 2.111003 0.000000 4 H 2.110997 2.507095 1.071699 0.000000 5 C 1.505503 2.251033 2.385135 3.401522 0.000000 6 H 2.165035 2.474597 3.309861 4.246630 1.079538 7 C 2.531528 3.417249 2.909062 3.947237 1.547930 8 C 2.909087 3.947256 2.531514 3.417214 2.536685 9 C 2.385187 3.401576 1.505527 2.251040 2.593984 10 H 3.309874 4.246636 2.165017 2.474541 3.672679 11 H 3.444166 4.291839 3.862419 4.922092 2.150289 12 H 2.867716 3.554466 3.359062 4.295112 2.173056 13 H 3.862481 4.922152 3.444166 4.291806 3.260813 14 H 3.359008 4.295032 2.867678 3.554412 3.276779 15 O 3.106104 3.437927 3.105773 3.437355 3.349809 16 C 2.544726 3.300411 2.915937 3.839867 1.676224 17 C 2.916069 3.840069 2.544670 3.300341 2.606904 18 C 2.829539 3.166362 3.323108 3.974463 2.532566 19 O 3.430446 3.446786 4.203350 4.805414 3.097469 20 C 3.323347 3.974900 2.829276 3.165984 3.519492 21 O 4.203423 4.805757 3.429957 3.446165 4.603920 22 H 3.921964 4.885665 3.477670 4.197920 3.413844 23 H 3.477714 4.197935 3.921901 4.885525 2.278597 6 7 8 9 10 6 H 0.000000 7 C 2.194727 0.000000 8 C 3.494746 1.556894 0.000000 9 C 3.672682 2.536609 1.547887 0.000000 10 H 4.750676 3.494694 2.194702 1.079538 0.000000 11 H 2.511163 1.083653 2.186497 3.260687 4.160548 12 H 2.517551 1.082311 2.186686 3.276762 4.165846 13 H 4.160644 2.186493 1.083654 2.150255 2.511142 14 H 4.165841 2.186694 1.082309 2.173039 2.517564 15 O 3.868001 4.540115 4.539925 3.349318 3.867175 16 C 2.260441 2.561592 2.992382 2.606827 3.522692 17 C 3.522814 2.992195 2.561366 1.675995 2.260184 18 C 2.783612 3.851213 4.291387 3.519243 4.322503 19 O 2.922790 4.534962 5.246810 4.603837 5.457904 20 C 4.322962 4.291242 3.850760 2.531983 2.782703 21 O 5.458251 5.246358 4.534083 3.096572 2.921360 22 H 4.286875 3.439509 2.819840 2.278399 2.557471 23 H 2.557637 2.820221 3.439905 3.413889 4.286904 11 12 13 14 15 11 H 0.000000 12 H 1.748268 0.000000 13 H 2.316443 2.903069 0.000000 14 H 2.903119 2.318860 1.748270 0.000000 15 O 4.959636 5.383140 4.959429 5.382858 0.000000 16 C 2.696321 3.533643 3.290942 4.006249 2.354072 17 C 3.290681 4.006094 2.696103 3.533412 2.353984 18 C 4.101317 4.680217 4.706802 5.219423 1.387677 19 O 4.712908 5.228447 5.707205 6.140621 2.261812 20 C 4.706634 5.219323 4.100828 4.679673 1.387633 21 O 5.706764 6.140173 4.711972 5.227381 2.261842 22 H 3.479265 4.490821 2.516856 3.793469 3.186797 23 H 2.517291 3.793831 3.479785 4.491213 3.186841 16 17 18 19 20 16 C 0.000000 17 C 1.536787 0.000000 18 C 1.514215 2.414866 0.000000 19 O 2.444042 3.584367 1.190499 0.000000 20 C 2.414928 1.514151 2.302841 3.423276 0.000000 21 O 3.584405 2.443911 3.423336 4.473488 1.190504 22 H 2.234619 1.079161 3.229668 4.356269 2.166392 23 H 1.079163 2.234612 2.166410 2.798519 3.229693 21 22 23 21 O 0.000000 22 H 2.798459 0.000000 23 H 4.356313 2.491507 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743583 0.9293512 0.6864921 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.8827201617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000373 0.000000 0.000269 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.705468829 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.38D-02 4.61D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.79D-03 2.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.45D-05 1.46D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-06 1.98D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.80D-09 1.01D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.25D-11 9.25D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.02D-13 6.93D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019553 0.000510130 -0.003413486 2 1 -0.003915176 -0.000465902 0.000526020 3 6 0.001010848 -0.000502754 -0.003409940 4 1 -0.003916080 0.000467310 0.000526460 5 6 0.022144800 0.007073413 -0.022550701 6 1 0.001277516 0.000572473 -0.001531303 7 6 0.002983594 0.000111285 0.000187401 8 6 0.002966557 -0.000120442 0.000192525 9 6 0.022093175 -0.007057242 -0.022529180 10 1 0.001272437 -0.000571129 -0.001529489 11 1 -0.001448712 -0.000006882 0.000116180 12 1 0.001563902 -0.000329179 0.001696717 13 1 -0.001449585 0.000006969 0.000116936 14 1 0.001561194 0.000326104 0.001696369 15 8 0.006221706 -0.000002998 -0.012245234 16 6 -0.022874761 -0.004511660 0.025058474 17 6 -0.022849928 0.004507669 0.025042442 18 6 -0.005543408 0.000144405 0.006915010 19 8 0.002132949 0.002082563 -0.002069969 20 6 -0.005526954 -0.000149879 0.006906668 21 8 0.002156134 -0.002084424 -0.002067954 22 1 -0.000438947 -0.001179025 0.001182335 23 1 -0.000440815 0.001179194 0.001183720 ------------------------------------------------------------------- Cartesian Forces: Max 0.025058474 RMS 0.008437681 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 = 0.000006288 at pt 19 Maximum DWI gradient std dev = 0.003182121 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 = 0.27557 NET REACTION COORDINATE UP TO THIS POINT = 3.85878 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880905 -0.659669 1.439042 2 1 0 -0.611830 -1.257583 2.286751 3 6 0 -0.880768 0.659118 1.439090 4 1 0 -0.611562 1.256906 2.286847 5 6 0 -1.135800 -1.293345 0.091343 6 1 0 -1.105290 -2.371931 0.130903 7 6 0 -2.457465 -0.778395 -0.534130 8 6 0 -2.457388 0.778396 -0.533985 9 6 0 -1.135645 1.293018 0.091471 10 1 0 -1.104936 2.371591 0.131220 11 1 0 -2.528228 -1.158460 -1.546703 12 1 0 -3.303798 -1.161443 0.020836 13 1 0 -2.528165 1.158651 -1.546487 14 1 0 -3.303644 1.161436 0.021100 15 8 0 1.936674 0.000234 0.300575 16 6 0 0.061083 -0.770574 -0.900439 17 6 0 0.060933 0.770374 -0.900450 18 6 0 1.356851 -1.151163 -0.209821 19 8 0 1.802523 -2.235529 -0.003388 20 6 0 1.356480 1.151397 -0.209805 21 8 0 1.801525 2.235995 -0.003204 22 1 0 -0.028099 1.237663 -1.869591 23 1 0 -0.027732 -1.237873 -1.869599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071688 0.000000 3 C 1.318787 2.112961 0.000000 4 H 2.112955 2.514489 1.071687 0.000000 5 C 1.510897 2.257352 2.386122 3.405707 0.000000 6 H 2.166429 2.476480 3.308931 4.249743 1.079742 7 C 2.528447 3.404903 2.906203 3.937984 1.550222 8 C 2.906228 3.938001 2.528435 3.404870 2.535694 9 C 2.386174 3.405761 1.510917 2.257354 2.586363 10 H 3.308946 4.249750 2.166411 2.476423 3.665283 11 H 3.446323 4.286932 3.864283 4.919727 2.154124 12 H 2.851929 3.519987 3.346187 4.269819 2.173151 13 H 3.864341 4.919781 3.446320 4.286896 3.260898 14 H 3.346139 4.269742 2.851903 3.519948 3.275735 15 O 3.109715 3.467257 3.109393 3.466700 3.340243 16 C 2.524443 3.293657 2.899052 3.836915 1.639955 17 C 2.899190 3.837118 2.524407 3.293604 2.583556 18 C 2.822741 3.181179 3.317072 3.988332 2.514801 19 O 3.429975 3.468460 4.202354 4.823908 3.087139 20 C 3.317310 3.988762 2.822494 3.180816 3.504128 21 O 4.202424 4.824237 3.429496 3.467843 4.592718 22 H 3.908222 4.882846 3.465419 4.197235 3.387960 23 H 3.465447 4.197238 3.908154 4.882706 2.253039 6 7 8 9 10 6 H 0.000000 7 C 2.193172 0.000000 8 C 3.492106 1.556791 0.000000 9 C 3.665287 2.535613 1.550173 0.000000 10 H 4.743522 3.492053 2.193147 1.079742 0.000000 11 H 2.512296 1.083864 2.186785 3.260774 4.159621 12 H 2.512138 1.082124 2.187969 3.275707 4.162872 13 H 4.159714 2.186781 1.083865 2.154083 2.512271 14 H 4.162872 2.187978 1.082122 2.173128 2.512154 15 O 3.861282 4.539984 4.539803 3.339784 3.860493 16 C 2.233481 2.545059 2.979311 2.583496 3.506725 17 C 3.506828 2.979128 2.544859 1.639776 2.233269 18 C 2.769206 3.846185 4.286805 3.503903 4.311206 19 O 2.914106 4.533479 5.245200 4.592655 5.449495 20 C 4.311639 4.286660 3.845752 2.514261 2.768346 21 O 5.449820 5.244752 4.532622 3.086282 2.912726 22 H 4.265148 3.427793 2.810021 2.252884 2.539412 23 H 2.539533 2.810373 3.428182 3.388019 4.265193 11 12 13 14 15 11 H 0.000000 12 H 1.748913 0.000000 13 H 2.317111 2.905330 0.000000 14 H 2.905374 2.322879 1.748915 0.000000 15 O 4.968940 5.374969 4.968738 5.374703 0.000000 16 C 2.696784 3.510548 3.292945 3.987893 2.356782 17 C 3.292689 3.987744 2.696582 3.510352 2.356688 18 C 4.108667 4.666364 4.713307 5.207846 1.386511 19 O 4.722003 5.218119 5.714585 6.132938 2.260316 20 C 4.713140 5.207746 4.108191 4.665852 1.386467 21 O 5.714147 6.132494 4.721081 5.217089 2.260348 22 H 3.477975 4.478798 2.522096 3.782819 3.178236 23 H 2.522508 3.783146 3.478490 4.479177 3.178278 16 17 18 19 20 16 C 0.000000 17 C 1.540947 0.000000 18 C 1.516844 2.418403 0.000000 19 O 2.446101 3.587939 1.190415 0.000000 20 C 2.418471 1.516776 2.302560 3.422402 0.000000 21 O 3.587983 2.445967 3.422465 4.471524 1.190420 22 H 2.231642 1.079593 3.221710 4.347064 2.163190 23 H 1.079596 2.231628 2.163204 2.797838 3.221734 21 22 23 21 O 0.000000 22 H 2.797783 0.000000 23 H 4.347110 2.475536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787591 0.9326056 0.6876698 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2067354249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000422 0.000000 0.000293 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.710746085 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.36D-02 4.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.85D-03 2.43D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.54D-05 1.53D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-06 2.05D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.99D-09 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.49D-11 8.81D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.25D-13 6.98D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074322 0.000138615 -0.003840372 2 1 -0.003441150 -0.000307336 0.000251963 3 6 0.000063991 -0.000130806 -0.003835178 4 1 -0.003442365 0.000308469 0.000252665 5 6 0.016252023 0.004815508 -0.016561693 6 1 0.001100839 0.000402208 -0.001268495 7 6 0.003231367 -0.000003998 0.000394433 8 6 0.003213661 -0.000005851 0.000399509 9 6 0.016205958 -0.004799742 -0.016542147 10 1 0.001096035 -0.000400885 -0.001266821 11 1 -0.001202962 -0.000057927 0.000174326 12 1 0.001386040 -0.000186778 0.001455180 13 1 -0.001203892 0.000057808 0.000175010 14 1 0.001383157 0.000183707 0.001454826 15 8 0.006384520 -0.000003101 -0.011954065 16 6 -0.016631340 -0.002053897 0.019921369 17 6 -0.016612380 0.002052448 0.019907638 18 6 -0.005099290 0.000277037 0.006394315 19 8 0.001611655 0.002030526 -0.002001154 20 6 -0.005084264 -0.000282246 0.006386432 21 8 0.001635352 -0.002033668 -0.001999606 22 1 -0.000459805 -0.000995459 0.001050261 23 1 -0.000461473 0.000995367 0.001051607 ------------------------------------------------------------------- Cartesian Forces: Max 0.019921369 RMS 0.006494411 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 = 0.000006270 at pt 28 Maximum DWI gradient std dev = 0.004456794 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27548 NET REACTION COORDINATE UP TO THIS POINT = 4.13426 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881413 -0.659520 1.435620 2 1 0 -0.643065 -1.260983 2.289968 3 6 0 -0.881286 0.658976 1.435673 4 1 0 -0.642811 1.260316 2.290072 5 6 0 -1.124502 -1.290216 0.079806 6 1 0 -1.095494 -2.368941 0.119847 7 6 0 -2.454701 -0.778425 -0.533662 8 6 0 -2.454640 0.778416 -0.533513 9 6 0 -1.124383 1.289901 0.079949 10 1 0 -1.095187 2.368613 0.120178 11 1 0 -2.538877 -1.159378 -1.545065 12 1 0 -3.291630 -1.162671 0.034272 13 1 0 -2.538825 1.159566 -1.544842 14 1 0 -3.291505 1.162633 0.034533 15 8 0 1.940832 0.000232 0.293124 16 6 0 0.049636 -0.771473 -0.885789 17 6 0 0.049499 0.771273 -0.885810 18 6 0 1.352893 -1.150858 -0.204777 19 8 0 1.803351 -2.234297 -0.004596 20 6 0 1.352533 1.151088 -0.204768 21 8 0 1.802368 2.234759 -0.004412 22 1 0 -0.032131 1.228890 -1.860542 23 1 0 -0.031779 -1.229100 -1.860537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071671 0.000000 3 C 1.318496 2.114902 0.000000 4 H 2.114897 2.521299 1.071670 0.000000 5 C 1.514959 2.262178 2.386814 3.409181 0.000000 6 H 2.167766 2.478243 3.308408 4.252799 1.079857 7 C 2.523379 3.389362 2.901730 3.925924 1.551677 8 C 2.901756 3.925939 2.523371 3.389334 2.534693 9 C 2.386864 3.409232 1.514976 2.262174 2.580117 10 H 3.308424 4.252807 2.167749 2.478186 3.659169 11 H 3.446959 4.279241 3.865077 4.915106 2.158190 12 H 2.833034 3.480334 3.330478 4.239781 2.171355 13 H 3.865131 4.915153 3.446954 4.279204 3.262089 14 H 3.330439 4.239709 2.833023 3.480313 3.273289 15 O 3.115387 3.500653 3.115078 3.500118 3.332722 16 C 2.503662 3.287078 2.881317 3.833242 1.606259 17 C 2.881458 3.833442 2.503648 3.287048 2.561334 18 C 2.815037 3.196830 3.310306 4.002607 2.497577 19 O 3.429592 3.492465 4.201509 4.843710 3.077456 20 C 3.310542 4.003024 2.814812 3.196491 3.489506 21 O 4.201574 4.844020 3.429130 3.491861 4.582479 22 H 3.892563 4.878466 3.451216 4.195415 3.362160 23 H 3.451224 4.195399 3.892492 4.878330 2.227714 6 7 8 9 10 6 H 0.000000 7 C 2.191862 0.000000 8 C 3.489987 1.556841 0.000000 9 C 3.659173 2.534607 1.551623 0.000000 10 H 4.737554 3.489933 2.191837 1.079856 0.000000 11 H 2.513628 1.084042 2.187551 3.261967 4.159807 12 H 2.507074 1.081964 2.188779 3.273248 4.159532 13 H 4.159898 2.187549 1.084042 2.158142 2.513598 14 H 4.159538 2.188788 1.081962 2.171330 2.507096 15 O 3.855163 4.539889 4.539722 3.332302 3.854420 16 C 2.207834 2.528981 2.966083 2.561295 3.490377 17 C 3.490458 2.965905 2.528809 1.606134 2.207672 18 C 2.753852 3.839875 4.281059 3.489308 4.299461 19 O 2.904638 4.531057 5.242774 4.582439 5.440944 20 C 4.299862 4.280914 3.839469 2.497088 2.753051 21 O 5.441241 5.242329 4.530231 3.076645 2.903320 22 H 4.242294 3.414493 2.798656 2.227609 2.520379 23 H 2.520446 2.798974 3.414875 3.362237 4.242359 11 12 13 14 15 11 H 0.000000 12 H 1.749558 0.000000 13 H 2.318944 2.907422 0.000000 14 H 2.907458 2.325304 1.749561 0.000000 15 O 4.979100 5.366378 4.978906 5.366134 0.000000 16 C 2.699169 3.487636 3.295966 3.968750 2.358387 17 C 3.295713 3.968606 2.698984 3.487478 2.358290 18 C 4.116105 4.650685 4.720095 5.194222 1.385131 19 O 4.731114 5.206604 5.722338 6.123579 2.258463 20 C 4.719929 5.194119 4.115645 4.650214 1.385086 21 O 5.721904 6.123140 4.730213 5.205623 2.258498 22 H 3.476654 4.464775 2.527446 3.770837 3.168669 23 H 2.527831 3.771120 3.477164 4.465142 3.168708 16 17 18 19 20 16 C 0.000000 17 C 1.542746 0.000000 18 C 1.518614 2.420171 0.000000 19 O 2.447830 3.589705 1.190304 0.000000 20 C 2.420242 1.518544 2.301946 3.421131 0.000000 21 O 3.589753 2.447693 3.421196 4.469056 1.190310 22 H 2.226719 1.079897 3.212950 4.336725 2.159846 23 H 1.079900 2.226700 2.159856 2.796898 3.212972 21 22 23 21 O 0.000000 22 H 2.796851 0.000000 23 H 4.336775 2.457990 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836549 0.9359933 0.6888496 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6577000082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000479 0.000000 0.000329 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.714649362 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.34D-02 4.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.92D-03 2.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.67D-05 1.58D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-06 2.13D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.21D-09 1.00D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.75D-11 8.85D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-13 7.37D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 464 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001095962 -0.000121368 -0.003645237 2 1 -0.002775370 -0.000102035 0.000001658 3 6 -0.001107666 0.000129445 -0.003639065 4 1 -0.002776957 0.000102846 0.000002512 5 6 0.009920191 0.002381637 -0.010231162 6 1 0.000813255 0.000211120 -0.000901849 7 6 0.003049986 -0.000118569 0.000645387 8 6 0.003032406 0.000107983 0.000650144 9 6 0.009883544 -0.002368090 -0.010216309 10 1 0.000809067 -0.000209959 -0.000900555 11 1 -0.000884126 -0.000088359 0.000220163 12 1 0.001088574 -0.000035760 0.001110106 13 1 -0.000885236 0.000087980 0.000220743 14 1 0.001085744 0.000032816 0.001109901 15 8 0.006408325 -0.000003112 -0.011114017 16 6 -0.009921259 -0.000083651 0.013953974 17 6 -0.009910911 0.000086050 0.013945235 18 6 -0.004035596 0.000399476 0.005324377 19 8 0.000956872 0.001785254 -0.001732505 20 6 -0.004023112 -0.000403700 0.005317782 21 8 0.000980956 -0.001789952 -0.001731726 22 1 -0.000305799 -0.000774368 0.000804730 23 1 -0.000306925 0.000774314 0.000805713 ------------------------------------------------------------------- Cartesian Forces: Max 0.013953974 RMS 0.004417632 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 = 0.000005690 at pt 28 Maximum DWI gradient std dev = 0.007213537 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27521 NET REACTION COORDINATE UP TO THIS POINT = 4.40947 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883984 -0.659506 1.431018 2 1 0 -0.679607 -1.263404 2.292385 3 6 0 -0.883873 0.658974 1.431079 4 1 0 -0.679381 1.262748 2.292505 5 6 0 -1.115112 -1.288479 0.070022 6 1 0 -1.085589 -2.367247 0.109116 7 6 0 -2.451018 -0.778599 -0.532597 8 6 0 -2.450980 0.778576 -0.532442 9 6 0 -1.115035 1.288180 0.070180 10 1 0 -1.085342 2.366935 0.109464 11 1 0 -2.549956 -1.161049 -1.542225 12 1 0 -3.278518 -1.162410 0.049050 13 1 0 -2.549924 1.161229 -1.541993 14 1 0 -3.278433 1.162326 0.049309 15 8 0 1.947405 0.000229 0.282621 16 6 0 0.040523 -0.770879 -0.871102 17 6 0 0.040395 0.770685 -0.871131 18 6 0 1.348648 -1.150230 -0.198793 19 8 0 1.803942 -2.232779 -0.006061 20 6 0 1.348303 1.150455 -0.198792 21 8 0 1.802984 2.233235 -0.005877 22 1 0 -0.034834 1.219097 -1.850860 23 1 0 -0.034493 -1.219305 -1.850845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071641 0.000000 3 C 1.318480 2.116390 0.000000 4 H 2.116385 2.526152 1.071641 0.000000 5 C 1.517016 2.264772 2.387158 3.411459 0.000000 6 H 2.168973 2.479910 3.308517 4.255473 1.079880 7 C 2.515067 3.369489 2.894579 3.909859 1.551700 8 C 2.894604 3.909871 2.515064 3.369467 2.533816 9 C 2.387204 3.411505 1.517031 2.264766 2.576658 10 H 3.308534 4.255482 2.168961 2.479859 3.655748 11 H 3.444877 4.267659 3.863787 4.907035 2.162026 12 H 2.810078 3.434689 3.310856 4.203569 2.167178 13 H 3.863836 4.907074 3.444872 4.267623 3.264712 14 H 3.310827 4.203504 2.810084 3.434688 3.269072 15 O 3.125832 3.540778 3.125545 3.540282 3.329410 16 C 2.483319 3.281588 2.863395 3.829140 1.577693 17 C 2.863532 3.829328 2.483329 3.281584 2.541873 18 C 2.807444 3.214436 3.303612 4.017703 2.482234 19 O 3.430063 3.520023 4.201423 4.865081 3.068936 20 C 3.303838 4.018096 2.807249 3.214136 3.476934 21 O 4.201478 4.865362 3.429627 3.519452 4.574222 22 H 3.875685 4.872887 3.435947 4.193426 3.338372 23 H 3.435933 4.193384 3.875617 4.872763 2.205051 6 7 8 9 10 6 H 0.000000 7 C 2.190889 0.000000 8 C 3.488852 1.557175 0.000000 9 C 3.655752 2.533726 1.551644 0.000000 10 H 4.734182 3.488796 2.190866 1.079879 0.000000 11 H 2.515196 1.084161 2.188973 3.264593 4.161711 12 H 2.502834 1.081841 2.188694 3.269020 4.155713 13 H 4.161800 2.188971 1.084161 2.161973 2.515162 14 H 4.155722 2.188703 1.081840 2.167156 2.502869 15 O 3.851505 4.540625 4.540477 3.329037 3.850822 16 C 2.185714 2.514443 2.953487 2.541860 3.474904 17 C 3.474959 2.953307 2.514303 1.577620 2.185603 18 C 2.738878 3.832362 4.274200 3.476769 4.288331 19 O 2.894950 4.527313 5.239245 4.574209 5.433109 20 C 4.288690 4.274052 3.831993 2.481804 2.738151 21 O 5.433370 5.238808 4.526534 3.068183 2.893718 22 H 4.219889 3.400964 2.787480 2.204995 2.502792 23 H 2.502802 2.787758 3.401341 3.338471 4.219978 11 12 13 14 15 11 H 0.000000 12 H 1.750131 0.000000 13 H 2.322277 2.908877 0.000000 14 H 2.908905 2.324736 1.750134 0.000000 15 O 4.990479 5.358782 4.990301 5.358571 0.000000 16 C 2.704297 3.466412 3.300538 3.949672 2.358364 17 C 3.300285 3.949528 2.704132 3.466296 2.358269 18 C 4.123596 4.633815 4.727144 5.178740 1.383410 19 O 4.739708 5.194240 5.730142 6.112310 2.256156 20 C 4.726975 5.178634 4.123164 4.633399 1.383366 21 O 5.729713 6.111881 4.738846 5.193331 2.256193 22 H 3.476520 4.450025 2.534645 3.759628 3.157000 23 H 2.534994 3.759858 3.477028 4.450382 3.157033 16 17 18 19 20 16 C 0.000000 17 C 1.541564 0.000000 18 C 1.518913 2.419397 0.000000 19 O 2.448488 3.588766 1.190105 0.000000 20 C 2.419466 1.518845 2.300685 3.419214 0.000000 21 O 3.588814 2.448354 3.419280 4.466014 1.190111 22 H 2.219372 1.080094 3.202664 4.324330 2.155716 23 H 1.080097 2.219349 2.155719 2.794673 3.202682 21 22 23 21 O 0.000000 22 H 2.794640 0.000000 23 H 4.324380 2.438403 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890347 0.9392465 0.6898543 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.1692499168 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000547 0.000000 0.000386 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.717137289 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.34D-02 4.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-03 2.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.89D-05 1.62D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-06 2.22D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.49D-09 1.03D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.99D-11 9.04D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-13 7.66D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002388554 -0.000267361 -0.002541593 2 1 -0.001902926 0.000120690 -0.000190223 3 6 -0.002400738 0.000275331 -0.002535864 4 1 -0.001904853 -0.000120216 -0.000189537 5 6 0.004090115 0.000235541 -0.004405897 6 1 0.000436313 0.000037377 -0.000464048 7 6 0.002210065 -0.000198234 0.000811588 8 6 0.002194374 0.000186976 0.000815556 9 6 0.004065677 -0.000226270 -0.004397749 10 1 0.000433115 -0.000036542 -0.000463384 11 1 -0.000508920 -0.000074079 0.000225845 12 1 0.000666541 0.000077414 0.000659111 13 1 -0.000510327 0.000073412 0.000226323 14 1 0.000664218 -0.000080045 0.000659260 15 8 0.006275275 -0.000002805 -0.009458539 16 6 -0.003748424 0.000864300 0.007749672 17 6 -0.003747474 -0.000857454 0.007747943 18 6 -0.002177390 0.000456696 0.003531785 19 8 0.000238402 0.001203953 -0.001140712 20 6 -0.002168950 -0.000458824 0.003527915 21 8 0.000262554 -0.001210240 -0.001141102 22 1 -0.000038879 -0.000491970 0.000486677 23 1 -0.000039214 0.000492347 0.000486972 ------------------------------------------------------------------- Cartesian Forces: Max 0.009458539 RMS 0.002520004 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 = 0.000003786 at pt 33 Maximum DWI gradient std dev = 0.013698670 at pt 73 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 = 0.27405 NET REACTION COORDINATE UP TO THIS POINT = 4.68352 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891751 -0.659607 1.426364 2 1 0 -0.720328 -1.263507 2.294706 3 6 0 -0.891670 0.659093 1.426437 4 1 0 -0.720159 1.262870 2.294848 5 6 0 -1.109729 -1.289239 0.064044 6 1 0 -1.078281 -2.367958 0.101621 7 6 0 -2.447178 -0.779006 -0.530666 8 6 0 -2.447174 0.778953 -0.530503 9 6 0 -1.109702 1.288958 0.064217 10 1 0 -1.078114 2.367664 0.101979 11 1 0 -2.559709 -1.162948 -1.538304 12 1 0 -3.267414 -1.160280 0.062655 13 1 0 -2.559724 1.163105 -1.538059 14 1 0 -3.267382 1.160122 0.062925 15 8 0 1.959422 0.000224 0.266873 16 6 0 0.036181 -0.769157 -0.857923 17 6 0 0.036049 0.768985 -0.857948 18 6 0 1.346155 -1.149170 -0.193015 19 8 0 1.803893 -2.231510 -0.007249 20 6 0 1.345825 1.149394 -0.193018 21 8 0 1.802980 2.231954 -0.007067 22 1 0 -0.032929 1.209826 -1.841733 23 1 0 -0.032590 -1.210012 -1.841719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071493 0.000000 3 C 1.318700 2.116516 0.000000 4 H 2.116512 2.526377 1.071494 0.000000 5 C 1.516531 2.264541 2.387397 3.411966 0.000000 6 H 2.169838 2.481443 3.309531 4.256924 1.079831 7 C 2.502714 3.346563 2.884092 3.890421 1.550093 8 C 2.884116 3.890430 2.502713 3.346545 2.533705 9 C 2.387436 3.412004 1.516546 2.264539 2.578197 10 H 3.309547 4.256932 2.169831 2.481406 3.657237 11 H 3.438706 4.252694 3.859000 4.895058 2.164697 12 H 2.784628 3.388267 3.288492 4.164474 2.161535 13 H 3.859044 4.895091 3.438702 4.252661 3.268518 14 H 3.288466 4.164410 2.784637 3.388271 3.264175 15 O 3.147854 3.590290 3.147606 3.589862 3.335198 16 C 2.468000 3.279597 2.849405 3.826375 1.560006 17 C 2.849521 3.826533 2.468026 3.279618 2.529657 18 C 2.805402 3.236075 3.301560 4.034483 2.473270 19 O 3.434038 3.550734 4.204414 4.886837 3.063029 20 C 3.301761 4.034829 2.805247 3.235837 3.470268 21 O 4.204453 4.887074 3.433652 3.550235 4.570310 22 H 3.861711 4.868267 3.423693 4.193614 3.322170 23 H 3.423663 4.193549 3.861660 4.868170 2.190534 6 7 8 9 10 6 H 0.000000 7 C 2.190533 0.000000 8 C 3.489483 1.557958 0.000000 9 C 3.657241 2.533614 1.550041 0.000000 10 H 4.735622 3.489428 2.190516 1.079830 0.000000 11 H 2.517148 1.084163 2.190732 3.268399 4.165438 12 H 2.500461 1.081753 2.187522 3.264121 4.152225 13 H 4.165529 2.190731 1.084163 2.164646 2.517113 14 H 4.152229 2.187533 1.081752 2.161523 2.500516 15 O 3.855286 4.545480 4.545362 3.334880 3.854684 16 C 2.172306 2.504848 2.944640 2.529669 3.464494 17 C 3.464522 2.944453 2.504739 1.559970 2.172233 18 C 2.729495 3.826277 4.268594 3.470139 4.281615 19 O 2.887455 4.522757 5.235289 4.570321 5.428655 20 C 4.281923 4.268442 3.825959 2.472906 2.728862 21 O 5.428873 5.234871 4.522058 3.062359 2.886350 22 H 4.203561 3.391599 2.780927 2.190513 2.492191 23 H 2.492164 2.781162 3.391974 3.322290 4.203671 11 12 13 14 15 11 H 0.000000 12 H 1.750407 0.000000 13 H 2.326053 2.908819 0.000000 14 H 2.908847 2.320402 1.750411 0.000000 15 O 5.003417 5.358012 5.003274 5.357839 0.000000 16 C 2.712312 3.451693 3.306803 3.934922 2.357110 17 C 3.306540 3.934773 2.712180 3.451616 2.357027 18 C 4.131073 4.620661 4.734094 5.165564 1.381557 19 O 4.746259 5.183683 5.736544 6.101305 2.253879 20 C 4.733911 5.165456 4.130695 4.620314 1.381518 21 O 5.736123 6.100903 4.745478 5.182885 2.253915 22 H 3.479474 4.439143 2.545406 3.753915 3.143058 23 H 2.545704 3.754092 3.479986 4.439491 3.143078 16 17 18 19 20 16 C 0.000000 17 C 1.538142 0.000000 18 C 1.517413 2.416160 0.000000 19 O 2.446819 3.584959 1.189745 0.000000 20 C 2.416217 1.517352 2.298564 3.416848 0.000000 21 O 3.584997 2.446697 3.416909 4.463464 1.189750 22 H 2.211116 1.080246 3.191395 4.310689 2.150088 23 H 1.080249 2.211095 2.150084 2.789517 3.191401 21 22 23 21 O 0.000000 22 H 2.789500 0.000000 23 H 4.310730 2.419838 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938489 0.9409684 0.6899303 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2837932763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000605 0.000000 0.000445 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.718467461 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.34D-02 4.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-03 2.55D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 9.24D-05 1.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-06 2.31D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.91D-09 1.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.28D-11 9.25D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.01D-13 7.90D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003150431 -0.000249835 -0.000662116 2 1 -0.001011615 0.000212895 -0.000218307 3 6 -0.003161086 0.000256863 -0.000658601 4 1 -0.001013528 -0.000212737 -0.000218280 5 6 0.000656821 -0.000613346 -0.000809838 6 1 0.000110755 -0.000038765 -0.000110164 7 6 0.000804207 -0.000177707 0.000535213 8 6 0.000792807 0.000166376 0.000538029 9 6 0.000642269 0.000617857 -0.000807013 10 1 0.000108545 0.000039226 -0.000110079 11 1 -0.000185397 -0.000015824 0.000139095 12 1 0.000233564 0.000070484 0.000220592 13 1 -0.000186944 0.000014964 0.000139582 14 1 0.000232261 -0.000072652 0.000221074 15 8 0.005797778 -0.000001902 -0.007101246 16 6 -0.000285754 0.000517570 0.003121114 17 6 -0.000289041 -0.000508430 0.003124474 18 6 0.000015768 0.000298446 0.001300341 19 8 -0.000186197 0.000235445 -0.000191826 20 6 0.000019853 -0.000297786 0.001300631 21 8 -0.000163137 -0.000242082 -0.000193480 22 1 0.000109199 -0.000192189 0.000220564 23 1 0.000109305 0.000193129 0.000220242 ------------------------------------------------------------------- Cartesian Forces: Max 0.007101246 RMS 0.001406987 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 = 0.000000865 at pt 32 Maximum DWI gradient std dev = 0.024959546 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 = 0.26952 NET REACTION COORDINATE UP TO THIS POINT = 4.95304 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904889 -0.659726 1.425581 2 1 0 -0.755233 -1.262236 2.298506 3 6 0 -0.904848 0.659237 1.425662 4 1 0 -0.755144 1.261624 2.298664 5 6 0 -1.109079 -1.291086 0.063165 6 1 0 -1.076488 -2.369746 0.100200 7 6 0 -2.445725 -0.779479 -0.529611 8 6 0 -2.445760 0.779379 -0.529437 9 6 0 -1.109105 1.290818 0.063345 10 1 0 -1.076418 2.369468 0.100557 11 1 0 -2.564530 -1.163647 -1.536341 12 1 0 -3.263387 -1.158712 0.068437 13 1 0 -2.564618 1.163765 -1.536079 14 1 0 -3.263404 1.158456 0.068733 15 8 0 1.976890 0.000220 0.247254 16 6 0 0.036365 -0.768093 -0.848832 17 6 0 0.036222 0.767958 -0.848842 18 6 0 1.348464 -1.148564 -0.190878 19 8 0 1.803475 -2.231983 -0.006496 20 6 0 1.348147 1.148794 -0.190873 21 8 0 1.802633 2.232408 -0.006320 22 1 0 -0.028932 1.204790 -1.834868 23 1 0 -0.028591 -1.204924 -1.834874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071173 0.000000 3 C 1.318963 2.115726 0.000000 4 H 2.115723 2.523860 1.071174 0.000000 5 C 1.515416 2.263358 2.387859 3.411606 0.000000 6 H 2.170311 2.482405 3.310748 4.257154 1.079787 7 C 2.492246 3.330024 2.875291 3.875991 1.549111 8 C 2.875309 3.875995 2.492240 3.330000 2.534703 9 C 2.387889 3.411635 1.515429 2.263358 2.581904 10 H 3.310759 4.257160 2.170307 2.482380 3.660891 11 H 3.432394 4.241383 3.853689 4.884986 2.166333 12 H 2.766467 3.357791 3.272569 4.138022 2.158377 13 H 3.853732 4.885017 3.432390 4.241347 3.271463 14 H 3.272524 4.137941 2.766454 3.357768 3.262116 15 O 3.182551 3.642242 3.182351 3.641899 3.350309 16 C 2.463871 3.282765 2.845431 3.827920 1.554769 17 C 2.845518 3.828040 2.463900 3.282798 2.526487 18 C 2.815937 3.261210 3.310401 4.053639 2.474746 19 O 3.443555 3.577768 4.212510 4.905668 3.061554 20 C 3.310565 4.053921 2.815819 3.261036 3.472105 21 O 4.212535 4.905857 3.443238 3.577372 4.571423 22 H 3.856715 4.868111 3.419929 4.197225 3.316421 23 H 3.419899 4.197157 3.856685 4.868047 2.185734 6 7 8 9 10 6 H 0.000000 7 C 2.190986 0.000000 8 C 3.491180 1.558858 0.000000 9 C 3.660895 2.534616 1.549068 0.000000 10 H 4.739214 3.491128 2.190975 1.079786 0.000000 11 H 2.519367 1.084070 2.191646 3.271339 4.168550 12 H 2.500028 1.081688 2.186815 3.262078 4.151134 13 H 4.168649 2.191645 1.084070 2.166292 2.519332 14 H 4.151121 2.186826 1.081688 2.158369 2.500094 15 O 3.868007 4.557518 4.557431 3.350049 3.867499 16 C 2.168962 2.502559 2.942385 2.526516 3.461779 17 C 3.461790 2.942198 2.502476 1.554748 2.168908 18 C 2.730641 3.827118 4.269393 3.472010 4.282702 19 O 2.885229 4.520964 5.234287 4.571446 5.429419 20 C 4.282954 4.269244 3.826856 2.474446 2.730109 21 O 5.429595 5.233912 4.520375 3.060990 2.884292 22 H 4.197519 3.388497 2.779602 2.185723 2.489894 23 H 2.489862 2.779794 3.388854 3.316546 4.197632 11 12 13 14 15 11 H 0.000000 12 H 1.750354 0.000000 13 H 2.327412 2.908032 0.000000 14 H 2.908067 2.317168 1.750358 0.000000 15 O 5.016004 5.369879 5.015915 5.369736 0.000000 16 C 2.719152 3.447075 3.312023 3.929630 2.357403 17 C 3.311746 3.929488 2.719067 3.447023 2.357338 18 C 4.137876 4.619146 4.740109 5.163242 1.380791 19 O 4.749867 5.179827 5.740292 6.097048 2.253262 20 C 4.739906 5.163145 4.137576 4.618863 1.380759 21 O 5.739884 6.096707 4.749215 5.179164 2.253293 22 H 3.482509 4.435134 2.553559 3.753353 3.132019 23 H 2.553784 3.753483 3.483016 4.435460 3.132026 16 17 18 19 20 16 C 0.000000 17 C 1.536051 0.000000 18 C 1.516332 2.414115 0.000000 19 O 2.444418 3.582230 1.189466 0.000000 20 C 2.414153 1.516281 2.297358 3.416280 0.000000 21 O 3.582253 2.444313 3.416329 4.464391 1.189469 22 H 2.206535 1.080423 3.184053 4.302565 2.145274 23 H 1.080426 2.206518 2.145269 2.784651 3.184044 21 22 23 21 O 0.000000 22 H 2.784639 0.000000 23 H 4.302586 2.409714 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956036 0.9392180 0.6882825 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2591351088 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000602 0.000000 0.000367 Rot= 1.000000 0.000000 0.000093 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.719240304 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.35D-02 4.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.39D-03 2.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 9.65D-05 1.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-06 2.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.41D-09 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.57D-11 9.49D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.22D-13 8.13D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002756019 -0.000099404 0.000399745 2 1 -0.000539496 0.000095982 -0.000054783 3 6 -0.002763677 0.000104533 0.000401315 4 1 -0.000540898 -0.000095902 -0.000055056 5 6 -0.000133291 -0.000278647 0.000190709 6 1 -0.000002751 -0.000020914 0.000010100 7 6 0.000047464 -0.000086707 -0.000034470 8 6 0.000039973 0.000076285 -0.000032727 9 6 -0.000143343 0.000280824 0.000191624 10 1 -0.000004447 0.000021158 0.000010001 11 1 -0.000038008 -0.000000604 0.000013976 12 1 0.000024003 0.000014837 0.000019495 13 1 -0.000039263 -0.000000230 0.000014372 14 1 0.000023337 -0.000016551 0.000019930 15 8 0.004763311 -0.000001117 -0.005529015 16 6 0.000180103 0.000135942 0.001519755 17 6 0.000178133 -0.000127632 0.001523594 18 6 0.000864359 0.000041901 0.000094521 19 8 -0.000070665 -0.000317314 0.000491103 20 6 0.000866913 -0.000040215 0.000097071 21 8 -0.000050390 0.000312755 0.000489329 22 1 0.000047347 -0.000058914 0.000109916 23 1 0.000047307 0.000059934 0.000109495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529015 RMS 0.001054385 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 = 0.000000231 at pt 46 Maximum DWI gradient std dev = 0.018149391 at pt 35 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 = 0.27096 NET REACTION COORDINATE UP TO THIS POINT = 5.22400 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918459 -0.659797 1.428235 2 1 0 -0.782924 -1.261723 2.303701 3 6 0 -0.918453 0.659330 1.428321 4 1 0 -0.782907 1.261137 2.303867 5 6 0 -1.110363 -1.291950 0.064912 6 1 0 -1.077554 -2.370588 0.101988 7 6 0 -2.445795 -0.779800 -0.530796 8 6 0 -2.445865 0.779645 -0.530615 9 6 0 -1.110436 1.291690 0.065095 10 1 0 -1.077585 2.370321 0.102340 11 1 0 -2.564563 -1.163840 -1.537542 12 1 0 -3.263926 -1.158383 0.067004 13 1 0 -2.564721 1.163907 -1.537266 14 1 0 -3.263984 1.158029 0.067326 15 8 0 1.994962 0.000217 0.226119 16 6 0 0.037053 -0.767698 -0.841726 17 6 0 0.036902 0.767606 -0.841716 18 6 0 1.352928 -1.148771 -0.191516 19 8 0 1.803556 -2.233407 -0.003851 20 6 0 1.352626 1.149012 -0.191495 21 8 0 1.802792 2.233816 -0.003681 22 1 0 -0.027769 1.202086 -1.829037 23 1 0 -0.027435 -1.202158 -1.829070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071039 0.000000 3 C 1.319127 2.115444 0.000000 4 H 2.115442 2.522860 1.071040 0.000000 5 C 1.514957 2.262810 2.388139 3.411511 0.000000 6 H 2.170495 2.482727 3.311326 4.257290 1.079774 7 C 2.486958 3.321410 2.870890 3.868584 1.549369 8 C 2.870899 3.868579 2.486945 3.321379 2.535690 9 C 2.388160 3.411531 1.514966 2.262810 2.583641 10 H 3.311334 4.257295 2.170492 2.482710 3.662609 11 H 3.429220 4.235442 3.850970 4.879676 2.167710 12 H 2.757309 3.341985 3.264737 4.124693 2.157702 13 H 3.851010 4.879704 3.429214 4.235401 3.273128 14 H 3.264667 4.124588 2.757268 3.341930 3.261976 15 O 3.220050 3.691272 3.219892 3.691004 3.367302 16 C 2.465232 3.287877 2.846492 3.831875 1.553511 17 C 2.846554 3.831963 2.465258 3.287911 2.525859 18 C 2.832294 3.286447 3.324496 4.073866 2.480738 19 O 3.454922 3.599840 4.222366 4.922113 3.063004 20 C 3.324626 4.074091 2.832206 3.286321 3.477119 21 O 4.222391 4.922269 3.454679 3.599545 4.574080 22 H 3.856133 4.870333 3.420276 4.201740 3.313498 23 H 3.420251 4.201680 3.856118 4.870291 2.183567 6 7 8 9 10 6 H 0.000000 7 C 2.191599 0.000000 8 C 3.492339 1.559445 0.000000 9 C 3.662612 2.535615 1.549333 0.000000 10 H 4.740909 3.492295 2.191592 1.079773 0.000000 11 H 2.521011 1.084034 2.192059 3.273005 4.170205 12 H 2.500178 1.081678 2.186853 3.261960 4.151276 13 H 4.170309 2.192059 1.084034 2.167680 2.520975 14 H 4.151243 2.186861 1.081678 2.157694 2.500244 15 O 3.882844 4.571834 4.571772 3.367095 3.882429 16 C 2.168456 2.502271 2.942098 2.525893 3.461335 17 C 3.461336 2.941925 2.502211 1.553498 2.168413 18 C 2.736097 3.831651 4.273711 3.477048 4.286928 19 O 2.886315 4.521906 5.235795 4.574103 5.431994 20 C 4.287131 4.273575 3.831444 2.480497 2.735664 21 O 5.432136 5.235477 4.521433 3.062552 2.885557 22 H 4.194628 3.385285 2.776967 2.183560 2.489398 23 H 2.489370 2.777115 3.385606 3.313613 4.194730 11 12 13 14 15 11 H 0.000000 12 H 1.750345 0.000000 13 H 2.327747 2.907852 0.000000 14 H 2.907897 2.316412 1.750349 0.000000 15 O 5.025415 5.387353 5.025377 5.387231 0.000000 16 C 2.722038 3.445996 3.314227 3.928313 2.358684 17 C 3.313951 3.928189 2.722000 3.445959 2.358635 18 C 4.142312 4.624096 4.744207 5.167611 1.380869 19 O 4.751489 5.180740 5.742382 6.098104 2.253574 20 C 4.743995 5.167537 4.142092 4.623868 1.380843 21 O 5.742001 6.097839 4.750974 5.180210 2.253598 22 H 3.481077 4.431647 2.553960 3.751163 3.124035 23 H 2.554109 3.751251 3.481556 4.431935 3.124035 16 17 18 19 20 16 C 0.000000 17 C 1.535304 0.000000 18 C 1.516416 2.413957 0.000000 19 O 2.443537 3.581782 1.189419 0.000000 20 C 2.413982 1.516373 2.297783 3.417500 0.000000 21 O 3.581793 2.443449 3.417537 4.467223 1.189422 22 H 2.204322 1.080629 3.180304 4.299729 2.142394 23 H 1.080630 2.204308 2.142391 2.783420 3.180286 21 22 23 21 O 0.000000 22 H 2.783406 0.000000 23 H 4.299732 2.404243 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954022 0.9357176 0.6859747 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.6383790906 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000568 0.000000 0.000237 Rot= 1.000000 0.000000 0.000114 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.719829296 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.36D-02 4.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.57D-03 2.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-06 2.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.90D-09 1.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.84D-11 9.71D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.41D-13 8.33D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002096927 -0.000037135 0.000610128 2 1 -0.000346463 0.000035938 0.000014261 3 6 -0.002102116 0.000040521 0.000610851 4 1 -0.000347385 -0.000035840 0.000014061 5 6 -0.000271965 -0.000083880 0.000409502 6 1 -0.000023882 -0.000006849 0.000034186 7 6 -0.000026111 -0.000040480 -0.000332832 8 6 -0.000031123 0.000031562 -0.000332085 9 6 -0.000279178 0.000085093 0.000409784 10 1 -0.000025217 0.000006981 0.000034073 11 1 0.000024440 -0.000002060 -0.000031844 12 1 -0.000020895 0.000000901 -0.000051969 13 1 0.000023574 0.000001346 -0.000031715 14 1 -0.000021395 -0.000002180 -0.000051704 15 8 0.003654627 -0.000000728 -0.004717634 16 6 0.000085002 0.000055207 0.001107121 17 6 0.000084084 -0.000048344 0.001110183 18 6 0.000795586 -0.000056458 -0.000167060 19 8 0.000053136 -0.000268576 0.000685266 20 6 0.000797888 0.000058047 -0.000164578 21 8 0.000069954 0.000266081 0.000684116 22 1 0.000002242 -0.000031215 0.000079110 23 1 0.000002124 0.000032070 0.000078778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717634 RMS 0.000860338 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 = 0.000000121 at pt 70 Maximum DWI gradient std dev = 0.009786640 at pt 35 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 = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 5.49886 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931141 -0.659843 1.432205 2 1 0 -0.806490 -1.261610 2.309354 3 6 0 -0.931165 0.659394 1.432294 4 1 0 -0.806532 1.261045 2.309525 5 6 0 -1.112306 -1.292352 0.067810 6 1 0 -1.079621 -2.370982 0.105088 7 6 0 -2.445784 -0.780020 -0.533515 8 6 0 -2.445883 0.779809 -0.533332 9 6 0 -1.112421 1.292098 0.067994 10 1 0 -1.079749 2.370723 0.105435 11 1 0 -2.561222 -1.163963 -1.540684 12 1 0 -3.266050 -1.158392 0.061486 13 1 0 -2.561436 1.163975 -1.540404 14 1 0 -3.266145 1.157947 0.061821 15 8 0 2.012208 0.000214 0.203577 16 6 0 0.037215 -0.767524 -0.834794 17 6 0 0.037059 0.767475 -0.834766 18 6 0 1.357394 -1.149223 -0.193009 19 8 0 1.804019 -2.234622 -0.000160 20 6 0 1.357107 1.149477 -0.192972 21 8 0 1.803332 2.235020 0.000005 22 1 0 -0.028583 1.199850 -1.823175 23 1 0 -0.028259 -1.199860 -1.823232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071005 0.000000 3 C 1.319237 2.115428 0.000000 4 H 2.115427 2.522655 1.071005 0.000000 5 C 1.514749 2.262519 2.388293 3.411543 0.000000 6 H 2.170549 2.482760 3.311600 4.257434 1.079769 7 C 2.484480 3.316794 2.868865 3.864708 1.549916 8 C 2.868864 3.864695 2.484463 3.316760 2.536464 9 C 2.388307 3.411556 1.514755 2.262520 2.584450 10 H 3.311606 4.257437 2.170547 2.482749 3.663413 11 H 3.427736 4.232188 3.849716 4.876855 2.168661 12 H 2.753039 3.333617 3.261157 4.117837 2.157915 13 H 3.849750 4.876877 3.427727 4.232146 3.274121 14 H 3.261067 4.117713 2.752976 3.333541 3.262364 15 O 3.257070 3.737854 3.256948 3.737647 3.384043 16 C 2.467508 3.292663 2.848428 3.835850 1.552912 17 C 2.848475 3.835916 2.467529 3.292693 2.525583 18 C 2.849246 3.310112 3.339193 4.093244 2.487555 19 O 3.465934 3.618752 4.231842 4.936529 3.065525 20 C 3.339299 4.093425 2.849186 3.310026 3.482605 21 O 4.231875 4.936667 3.465764 3.618550 4.576887 22 H 3.856237 4.872547 3.421231 4.205729 3.310792 23 H 3.421212 4.205678 3.856231 4.872520 2.181686 6 7 8 9 10 6 H 0.000000 7 C 2.192117 0.000000 8 C 3.493099 1.559829 0.000000 9 C 3.663415 2.536404 1.549888 0.000000 10 H 4.741705 3.493064 2.192112 1.079769 0.000000 11 H 2.522024 1.084033 2.192330 3.274004 4.171148 12 H 2.500549 1.081677 2.187032 3.262370 4.151686 13 H 4.171252 2.192331 1.084033 2.168640 2.521989 14 H 4.151638 2.187038 1.081677 2.157906 2.500611 15 O 3.897650 4.585386 4.585343 3.383882 3.897324 16 C 2.168359 2.501242 2.941240 2.525616 3.461247 17 C 3.461245 2.941089 2.501203 1.552904 2.168327 18 C 2.742371 3.836199 4.278072 3.482551 4.291707 19 O 2.888780 4.523401 5.237627 4.576901 5.434746 20 C 4.291867 4.277956 3.836043 2.487371 2.742034 21 O 5.434861 5.237375 4.523042 3.065182 2.888197 22 H 4.192102 3.380232 2.771907 2.181681 2.489062 23 H 2.489038 2.772015 3.380509 3.310891 4.192190 11 12 13 14 15 11 H 0.000000 12 H 1.750360 0.000000 13 H 2.327938 2.907906 0.000000 14 H 2.907956 2.316339 1.750364 0.000000 15 O 5.031303 5.405789 5.031305 5.405686 0.000000 16 C 2.721639 3.444946 3.313844 3.927282 2.359710 17 C 3.313584 3.927182 2.721638 3.444923 2.359673 18 C 4.143911 4.630451 4.745902 5.173498 1.381038 19 O 4.751300 5.183403 5.742822 6.100813 2.253740 20 C 4.745696 5.173450 4.143762 4.630275 1.381019 21 O 5.742485 6.100627 4.750915 5.183001 2.253758 22 H 3.475870 4.426561 2.548842 3.746568 3.116356 23 H 2.548926 3.746621 3.476305 4.426803 3.116350 16 17 18 19 20 16 C 0.000000 17 C 1.534999 0.000000 18 C 1.516725 2.414305 0.000000 19 O 2.443478 3.582081 1.189435 0.000000 20 C 2.414320 1.516691 2.298700 3.418923 0.000000 21 O 3.582084 2.443409 3.418949 4.469642 1.189436 22 H 2.202677 1.080837 3.177502 4.298536 2.140148 23 H 1.080838 2.202667 2.140147 2.784164 3.177479 21 22 23 21 O 0.000000 22 H 2.784146 0.000000 23 H 4.298525 2.399710 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2947863 0.9319880 0.6837343 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.9389582916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000509 0.000000 0.000157 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.720307021 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.37D-02 4.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.74D-03 2.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 2.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-08 1.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.11D-11 9.89D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.59D-13 8.49D-08. 6 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 465 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001561852 -0.000019360 0.000568137 2 1 -0.000238680 0.000019763 0.000024172 3 6 -0.001565370 0.000021461 0.000568519 4 1 -0.000239292 -0.000019706 0.000024028 5 6 -0.000268317 -0.000041724 0.000425384 6 1 -0.000025390 -0.000003525 0.000036719 7 6 0.000026499 -0.000026837 -0.000408085 8 6 0.000023263 0.000019809 -0.000408147 9 6 -0.000273430 0.000042404 0.000425474 10 1 -0.000026399 0.000003594 0.000036629 11 1 0.000049192 -0.000000269 -0.000036703 12 1 -0.000022522 0.000000061 -0.000075501 13 1 0.000048673 -0.000000326 -0.000036754 14 1 -0.000022899 -0.000000961 -0.000075434 15 8 0.002726230 -0.000000461 -0.003992967 16 6 0.000006344 0.000030457 0.000896466 17 6 0.000005952 -0.000025138 0.000898721 18 6 0.000610944 -0.000055670 -0.000180459 19 8 0.000071554 -0.000131893 0.000678995 20 6 0.000612982 0.000057050 -0.000178562 21 8 0.000084669 0.000130605 0.000678385 22 1 -0.000011020 -0.000023023 0.000065606 23 1 -0.000011132 0.000023689 0.000065377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992967 RMS 0.000694818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 70 Maximum DWI gradient std dev = 0.008488957 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27544 NET REACTION COORDINATE UP TO THIS POINT = 5.77430 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942981 -0.659878 1.436605 2 1 0 -0.827391 -1.261580 2.315027 3 6 0 -0.943031 0.659444 1.436695 4 1 0 -0.827485 1.261032 2.315201 5 6 0 -1.114463 -1.292670 0.071243 6 1 0 -1.082037 -2.371297 0.108799 7 6 0 -2.445364 -0.780201 -0.537032 8 6 0 -2.445485 0.779937 -0.536854 9 6 0 -1.114616 1.292420 0.071427 10 1 0 -1.082253 2.371043 0.109143 11 1 0 -2.555801 -1.164035 -1.544812 12 1 0 -3.268675 -1.158468 0.053800 13 1 0 -2.556055 1.163987 -1.544536 14 1 0 -3.268804 1.157946 0.054133 15 8 0 2.028530 0.000212 0.180044 16 6 0 0.036962 -0.767444 -0.827794 17 6 0 0.036803 0.767436 -0.827750 18 6 0 1.361500 -1.149657 -0.194758 19 8 0 1.804552 -2.235434 0.004197 20 6 0 1.361230 1.149925 -0.194706 21 8 0 1.803939 2.235822 0.004359 22 1 0 -0.030321 1.197713 -1.817195 23 1 0 -0.030009 -1.197665 -1.817276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070995 0.000000 3 C 1.319322 2.115460 0.000000 4 H 2.115459 2.522612 1.070995 0.000000 5 C 1.514611 2.262288 2.388430 3.411612 0.000000 6 H 2.170566 2.482691 3.311800 4.257560 1.079767 7 C 2.483320 3.314182 2.867958 3.862564 1.550458 8 C 2.867948 3.862543 2.483300 3.314150 2.537144 9 C 2.388439 3.411620 1.514615 2.262289 2.585090 10 H 3.311803 4.257561 2.170565 2.482685 3.664050 11 H 3.426982 4.230280 3.849089 4.875215 2.169247 12 H 2.751290 3.329212 3.259728 4.114283 2.158459 13 H 3.849116 4.875231 3.426974 4.230241 3.274765 14 H 3.259627 4.114152 2.751218 3.329128 3.262974 15 O 3.293105 3.782401 3.293013 3.782246 3.400263 16 C 2.469689 3.296757 2.850318 3.839323 1.552388 17 C 2.850352 3.839373 2.469707 3.296782 2.525399 18 C 2.865635 3.332085 3.353409 4.111322 2.494314 19 O 3.476077 3.635307 4.240470 4.949104 3.068216 20 C 3.353499 4.111469 2.865600 3.332034 3.487987 21 O 4.240517 4.949233 3.475976 3.635189 4.579498 22 H 3.856269 4.874290 3.422072 4.209059 3.308106 23 H 3.422057 4.209018 3.856267 4.874272 2.179809 6 7 8 9 10 6 H 0.000000 7 C 2.192566 0.000000 8 C 3.493727 1.560138 0.000000 9 C 3.664052 2.537099 1.550438 0.000000 10 H 4.742339 3.493701 2.192562 1.079767 0.000000 11 H 2.522675 1.084041 2.192527 3.274663 4.171772 12 H 2.501073 1.081670 2.187219 3.262995 4.152222 13 H 4.171867 2.192528 1.084040 2.169234 2.522643 14 H 4.152167 2.187223 1.081670 2.158450 2.501126 15 O 3.912129 4.597713 4.597686 3.400141 3.911884 16 C 2.168342 2.499329 2.939656 2.525425 3.461300 17 C 3.461296 2.939532 2.499306 1.552383 2.168320 18 C 2.748713 3.840034 4.281763 3.487942 4.296465 19 O 2.891677 4.524646 5.239085 4.579499 5.437305 20 C 4.296588 4.281674 3.839926 2.494182 2.748466 21 O 5.437399 5.238900 4.524391 3.067975 2.891258 22 H 4.189677 3.373928 2.765290 2.179807 2.488783 23 H 2.488763 2.765365 3.374154 3.308186 4.189748 11 12 13 14 15 11 H 0.000000 12 H 1.750365 0.000000 13 H 2.328022 2.907972 0.000000 14 H 2.908022 2.316414 1.750368 0.000000 15 O 5.034549 5.423916 5.034577 5.423831 0.000000 16 C 2.719157 3.443450 3.311779 3.925941 2.360377 17 C 3.311549 3.925866 2.719181 3.443436 2.360351 18 C 4.143440 4.636850 4.745744 5.179449 1.381160 19 O 4.749737 5.186517 5.741909 6.103807 2.253708 20 C 4.745558 5.179426 4.143351 4.636722 1.381147 21 O 5.741628 6.103693 4.749469 5.186233 2.253721 22 H 3.468443 4.420311 2.540632 3.740483 3.108350 23 H 2.540668 3.740511 3.468818 4.420506 3.108340 16 17 18 19 20 16 C 0.000000 17 C 1.534881 0.000000 18 C 1.516978 2.414694 0.000000 19 O 2.443681 3.582499 1.189449 0.000000 20 C 2.414703 1.516953 2.299582 3.420051 0.000000 21 O 3.582499 2.443631 3.420069 4.471256 1.189450 22 H 2.201201 1.081039 3.174841 4.297758 2.138029 23 H 1.081041 2.201193 2.138029 2.785739 3.174816 21 22 23 21 O 0.000000 22 H 2.785721 0.000000 23 H 4.297738 2.395379 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2941541 0.9284244 0.6817003 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.2812310739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000450 0.000000 0.000111 Rot= 1.000000 0.000000 0.000134 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.720685794 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.37D-02 4.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.90D-03 2.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-06 2.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-08 1.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.38D-11 1.01D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-13 8.61D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001144544 -0.000011563 0.000458772 2 1 -0.000167057 0.000013319 0.000020511 3 6 -0.001146925 0.000012743 0.000459000 4 1 -0.000167466 -0.000013309 0.000020403 5 6 -0.000219857 -0.000029310 0.000364291 6 1 -0.000021294 -0.000002468 0.000031668 7 6 0.000056372 -0.000021817 -0.000368851 8 6 0.000054445 0.000016755 -0.000369450 9 6 -0.000223354 0.000029675 0.000364330 10 1 -0.000022011 0.000002499 0.000031605 11 1 0.000051212 0.000001450 -0.000028430 12 1 -0.000014722 0.000001092 -0.000073813 13 1 0.000050966 -0.000001926 -0.000028554 14 1 -0.000014972 -0.000001678 -0.000073911 15 8 0.001967040 -0.000000278 -0.003232098 16 6 -0.000017562 0.000022139 0.000701849 17 6 -0.000017685 -0.000018301 0.000703444 18 6 0.000459878 -0.000038504 -0.000147356 19 8 0.000045148 -0.000037332 0.000603930 20 6 0.000461486 0.000039565 -0.000146015 21 8 0.000054640 0.000036761 0.000603659 22 1 -0.000011826 -0.000017648 0.000052583 23 1 -0.000011914 0.000018135 0.000052432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232098 RMS 0.000542251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000097 at pt 70 Maximum DWI gradient std dev = 0.009585901 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 6.04989 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954208 -0.659908 1.441092 2 1 0 -0.846656 -1.261567 2.320563 3 6 0 -0.954281 0.659483 1.441184 4 1 0 -0.846795 1.261031 2.320738 5 6 0 -1.116634 -1.292976 0.074870 6 1 0 -1.084515 -2.371599 0.112739 7 6 0 -2.444632 -0.780364 -0.540864 8 6 0 -2.444770 0.780052 -0.540694 9 6 0 -1.116819 1.292728 0.075055 10 1 0 -1.084812 2.371349 0.113080 11 1 0 -2.549363 -1.164075 -1.549307 12 1 0 -3.271367 -1.158553 0.045193 13 1 0 -2.549637 1.163965 -1.549047 14 1 0 -3.271525 1.157971 0.045507 15 8 0 2.044102 0.000211 0.155748 16 6 0 0.036518 -0.767405 -0.820841 17 6 0 0.036358 0.767434 -0.820782 18 6 0 1.365322 -1.150020 -0.196624 19 8 0 1.804994 -2.235902 0.009163 20 6 0 1.365069 1.150301 -0.196559 21 8 0 1.804449 2.236284 0.009323 22 1 0 -0.032426 1.195618 -1.811237 23 1 0 -0.032124 -1.195517 -1.811339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070995 0.000000 3 C 1.319391 2.115496 0.000000 4 H 2.115496 2.522598 1.070995 0.000000 5 C 1.514503 2.262081 2.388570 3.411699 0.000000 6 H 2.170573 2.482586 3.311976 4.257672 1.079766 7 C 2.482745 3.312529 2.867546 3.861237 1.550960 8 C 2.867531 3.861213 2.482727 3.312501 2.537776 9 C 2.388575 3.411703 1.514505 2.262081 2.585704 10 H 3.311978 4.257673 2.170572 2.482582 3.664662 11 H 3.426542 4.229020 3.848725 4.874129 2.169627 12 H 2.750710 3.326732 3.259284 4.112304 2.159126 13 H 3.848745 4.874139 3.426535 4.228987 3.275234 14 H 3.259187 4.112181 2.750641 3.326653 3.263672 15 O 3.328323 3.825571 3.328256 3.825459 3.416010 16 C 2.471728 3.300396 2.852096 3.842436 1.551864 17 C 2.852122 3.842474 2.471742 3.300416 2.525246 18 C 2.881414 3.352838 3.367087 4.128407 2.500850 19 O 3.485309 3.650089 4.248240 4.960233 3.070723 20 C 3.367166 4.128528 2.881404 3.352818 3.493154 21 O 4.248304 4.960358 3.485272 3.650048 4.581779 22 H 3.856204 4.875705 3.422791 4.211971 3.305451 23 H 3.422780 4.211940 3.856203 4.875693 2.177945 6 7 8 9 10 6 H 0.000000 7 C 2.192976 0.000000 8 C 3.494306 1.560416 0.000000 9 C 3.664663 2.537746 1.550947 0.000000 10 H 4.742948 3.494288 2.192974 1.079766 0.000000 11 H 2.523151 1.084048 2.192685 3.275151 4.172249 12 H 2.501672 1.081656 2.187399 3.263701 4.152811 13 H 4.172328 2.192686 1.084048 2.169621 2.523124 14 H 4.152758 2.187401 1.081656 2.159118 2.501713 15 O 3.926268 4.609046 4.609030 3.415924 3.926095 16 C 2.168346 2.496930 2.937668 2.525265 3.461411 17 C 3.461408 2.937575 2.496919 1.551862 2.168332 18 C 2.754934 3.843293 4.284900 3.493115 4.301060 19 O 2.894548 4.525533 5.240116 4.581765 5.439535 20 C 4.301152 4.284838 3.843226 2.500765 2.754768 21 O 5.439613 5.239997 4.525372 3.070574 2.894276 22 H 4.187315 3.367060 2.757966 2.177943 2.488545 23 H 2.488528 2.758016 3.367235 3.305512 4.187371 11 12 13 14 15 11 H 0.000000 12 H 1.750357 0.000000 13 H 2.328040 2.908020 0.000000 14 H 2.908066 2.316523 1.750360 0.000000 15 O 5.036139 5.441431 5.036178 5.441365 0.000000 16 C 2.715656 3.441673 3.308877 3.924382 2.360796 17 C 3.308690 3.924332 2.715691 3.441666 2.360779 18 C 4.141825 4.642999 4.744521 5.185152 1.381282 19 O 4.747428 5.189550 5.740203 6.106615 2.253633 20 C 4.744370 5.185151 4.141779 4.642915 1.381273 21 O 5.739987 6.106563 4.747257 5.189372 2.253641 22 H 3.460019 4.413523 2.531027 3.733722 3.100000 23 H 2.531036 3.733734 3.460321 4.413672 3.099986 16 17 18 19 20 16 C 0.000000 17 C 1.534839 0.000000 18 C 1.517157 2.415026 0.000000 19 O 2.443952 3.582864 1.189454 0.000000 20 C 2.415031 1.517140 2.300322 3.420853 0.000000 21 O 3.582862 2.443919 3.420863 4.472187 1.189454 22 H 2.199794 1.081238 3.172175 4.297127 2.135938 23 H 1.081239 2.199789 2.135938 2.787765 3.172148 21 22 23 21 O 0.000000 22 H 2.787748 0.000000 23 H 4.297100 2.391135 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935832 0.9250578 0.6798500 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6727405021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000407 0.000000 0.000087 Rot= 1.000000 0.000000 0.000135 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.720972422 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.38D-02 4.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.06D-03 2.79D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-06 2.70D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-08 1.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.67D-11 1.03D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.94D-13 8.69D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.45D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798385 -0.000007640 0.000331944 2 1 -0.000113584 0.000010306 0.000011757 3 6 -0.000799926 0.000008213 0.000332086 4 1 -0.000113846 -0.000010332 0.000011669 5 6 -0.000158907 -0.000020319 0.000272162 6 1 -0.000015592 -0.000001681 0.000023506 7 6 0.000056132 -0.000017942 -0.000278721 8 6 0.000055137 0.000014697 -0.000279553 9 6 -0.000161128 0.000020508 0.000272181 10 1 -0.000016055 0.000001692 0.000023462 11 1 0.000041280 0.000002322 -0.000016871 12 1 -0.000006130 0.000001918 -0.000059254 13 1 0.000041221 -0.000002677 -0.000016992 14 1 -0.000006256 -0.000002260 -0.000059451 15 8 0.001319033 -0.000000158 -0.002448879 16 6 -0.000012371 0.000019457 0.000505952 17 6 -0.000012360 -0.000016965 0.000507008 18 6 0.000341374 -0.000024868 -0.000104159 19 8 0.000013870 0.000025136 0.000498917 20 6 0.000342474 0.000025542 -0.000103279 21 8 0.000020044 -0.000025273 0.000498868 22 1 -0.000007981 -0.000012821 0.000038871 23 1 -0.000008043 0.000013147 0.000038780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448879 RMS 0.000397644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 37 Maximum DWI gradient std dev = 0.012658220 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 6.32553 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964922 -0.659934 1.445458 2 1 0 -0.864798 -1.261561 2.325830 3 6 0 -0.965015 0.659514 1.445550 4 1 0 -0.864976 1.261032 2.326008 5 6 0 -1.118724 -1.293274 0.078463 6 1 0 -1.086923 -2.371894 0.116656 7 6 0 -2.443746 -0.780517 -0.544695 8 6 0 -2.443894 0.780163 -0.544540 9 6 0 -1.118937 1.293028 0.078648 10 1 0 -1.087289 2.371647 0.116995 11 1 0 -2.542682 -1.164100 -1.553778 12 1 0 -3.273925 -1.158629 0.036487 13 1 0 -2.542958 1.163929 -1.553541 14 1 0 -3.274110 1.158004 0.036767 15 8 0 2.059045 0.000210 0.130737 16 6 0 0.036023 -0.767387 -0.814099 17 6 0 0.035864 0.767448 -0.814026 18 6 0 1.368941 -1.150303 -0.198572 19 8 0 1.805284 -2.236047 0.014862 20 6 0 1.368702 1.150597 -0.198495 21 8 0 1.804796 2.236425 0.015021 22 1 0 -0.034601 1.193565 -1.805468 23 1 0 -0.034309 -1.193417 -1.805588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070997 0.000000 3 C 1.319448 2.115530 0.000000 4 H 2.115530 2.522593 1.070998 0.000000 5 C 1.514415 2.261890 2.388711 3.411792 0.000000 6 H 2.170577 2.482464 3.312138 4.257775 1.079764 7 C 2.482372 3.311252 2.867301 3.860229 1.551427 8 C 2.867286 3.860208 2.482358 3.311232 2.538375 9 C 2.388713 3.411794 1.514416 2.261890 2.586302 10 H 3.312139 4.257775 2.170577 2.482463 3.665258 11 H 3.426212 4.228020 3.848451 4.873264 2.169920 12 H 2.750525 3.324993 3.259167 4.110924 2.159810 13 H 3.848463 4.873268 3.426206 4.227996 3.275626 14 H 3.259088 4.110826 2.750470 3.324931 3.264382 15 O 3.362835 3.867733 3.362789 3.867658 3.431334 16 C 2.473669 3.303762 2.853794 3.845329 1.551344 17 C 2.853815 3.845357 2.473680 3.303778 2.525111 18 C 2.896587 3.372622 3.380226 4.144687 2.507124 19 O 3.493534 3.663269 4.255079 4.970035 3.072896 20 C 3.380297 4.144786 2.896599 3.372629 3.498071 21 O 4.255159 4.970159 3.493553 3.663295 4.583642 22 H 3.856095 4.876935 3.423448 4.214637 3.302860 23 H 3.423440 4.214614 3.856095 4.876926 2.176137 6 7 8 9 10 6 H 0.000000 7 C 2.193361 0.000000 8 C 3.494855 1.560680 0.000000 9 C 3.665259 2.538359 1.551420 0.000000 10 H 4.743540 3.494846 2.193360 1.079764 0.000000 11 H 2.523559 1.084054 2.192825 3.275567 4.172668 12 H 2.502282 1.081637 2.187570 3.264410 4.153397 13 H 4.172725 2.192825 1.084054 2.169918 2.523539 14 H 4.153354 2.187571 1.081637 2.159805 2.502309 15 O 3.940075 4.619618 4.619609 3.431277 3.939964 16 C 2.168354 2.494395 2.935569 2.525122 3.461546 17 C 3.461544 2.935507 2.494390 1.551343 2.168346 18 C 2.760964 3.846183 4.287669 3.498036 4.305436 19 O 2.897184 4.526138 5.240798 4.583613 5.441346 20 C 4.305503 4.287635 3.846149 2.507079 2.760867 21 O 5.441412 5.240737 4.526055 3.072826 2.897040 22 H 4.185025 3.360138 2.750552 2.176136 2.488351 23 H 2.488338 2.750586 3.360262 3.302903 4.185065 11 12 13 14 15 11 H 0.000000 12 H 1.750340 0.000000 13 H 2.328029 2.908054 0.000000 14 H 2.908090 2.316633 1.750342 0.000000 15 O 5.036775 5.458238 5.036811 5.458192 0.000000 16 C 2.711868 3.439815 3.305737 3.922765 2.361046 17 C 3.305603 3.922735 2.711900 3.439812 2.361037 18 C 4.139755 4.648820 4.742844 5.190529 1.381437 19 O 4.744946 5.192269 5.738199 6.109035 2.253590 20 C 4.742736 5.190542 4.139736 4.648775 1.381433 21 O 5.738054 6.109031 4.744850 5.192182 2.253594 22 H 3.451435 4.406681 2.521151 3.726863 3.091333 23 H 2.521151 3.726870 3.451655 4.406786 3.091316 16 17 18 19 20 16 C 0.000000 17 C 1.534835 0.000000 18 C 1.517290 2.415295 0.000000 19 O 2.444263 3.583139 1.189449 0.000000 20 C 2.415298 1.517280 2.300900 3.421327 0.000000 21 O 3.583138 2.444245 3.421333 4.472472 1.189449 22 H 2.198438 1.081433 3.169505 4.296628 2.133885 23 H 1.081433 2.198434 2.133886 2.790200 3.169478 21 22 23 21 O 0.000000 22 H 2.790182 0.000000 23 H 4.296596 2.386982 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931204 0.9218654 0.6781536 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.1079369814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000376 0.000000 0.000075 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.721171315 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.38D-02 4.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.21D-03 2.82D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-06 2.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.96D-11 1.06D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.11D-13 8.75D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.55D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492641 -0.000005457 0.000205037 2 1 -0.000068962 0.000008712 0.000001525 3 6 -0.000493511 0.000005697 0.000205107 4 1 -0.000069111 -0.000008756 0.000001448 5 6 -0.000098590 -0.000012084 0.000172301 6 1 -0.000009855 -0.000000969 0.000014520 7 6 0.000038989 -0.000013654 -0.000173950 8 6 0.000038590 0.000011941 -0.000174712 9 6 -0.000099803 0.000012186 0.000172282 10 1 -0.000010106 0.000000970 0.000014485 11 1 0.000026685 0.000002505 -0.000006032 12 1 0.000000742 0.000002237 -0.000039697 13 1 0.000026722 -0.000002739 -0.000006097 14 1 0.000000726 -0.000002410 -0.000039913 15 8 0.000745579 -0.000000082 -0.001655817 16 6 0.000001702 0.000018298 0.000316427 17 6 0.000001766 -0.000016968 0.000317024 18 6 0.000242228 -0.000017400 -0.000057411 19 8 -0.000010751 0.000069755 0.000369887 20 6 0.000242835 0.000017696 -0.000056903 21 8 -0.000007419 -0.000069665 0.000370012 22 1 -0.000002887 -0.000008262 0.000025259 23 1 -0.000002928 0.000008448 0.000025218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655817 RMS 0.000259252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 47 Maximum DWI gradient std dev = 0.019040661 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 6.60116 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974961 -0.659955 1.449496 2 1 0 -0.881705 -1.261556 2.330643 3 6 0 -0.975071 0.659541 1.449589 4 1 0 -0.881916 1.261033 2.330820 5 6 0 -1.120669 -1.293562 0.081818 6 1 0 -1.089179 -2.372177 0.120340 7 6 0 -2.442847 -0.780660 -0.548300 8 6 0 -2.443000 0.780273 -0.548163 9 6 0 -1.120903 1.293317 0.082001 10 1 0 -1.089599 2.371932 0.120677 11 1 0 -2.536336 -1.164119 -1.557953 12 1 0 -3.276242 -1.158691 0.028275 13 1 0 -2.536598 1.163890 -1.557747 14 1 0 -3.276450 1.158040 0.028507 15 8 0 2.073396 0.000210 0.104917 16 6 0 0.035542 -0.767391 -0.807790 17 6 0 0.035383 0.767478 -0.807705 18 6 0 1.372358 -1.150498 -0.200594 19 8 0 1.805300 -2.235828 0.021620 20 6 0 1.372131 1.150801 -0.200505 21 8 0 1.804857 2.236202 0.021784 22 1 0 -0.036680 1.191578 -1.800106 23 1 0 -0.036399 -1.191393 -1.800241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070999 0.000000 3 C 1.319496 2.115558 0.000000 4 H 2.115558 2.522590 1.071000 0.000000 5 C 1.514343 2.261712 2.388851 3.411887 0.000000 6 H 2.170578 2.482330 3.312286 4.257863 1.079762 7 C 2.482025 3.310096 2.867072 3.859319 1.551860 8 C 2.867061 3.859304 2.482017 3.310085 2.538942 9 C 2.388852 3.411888 1.514343 2.261712 2.586880 10 H 3.312287 4.257864 2.170578 2.482330 3.665832 11 H 3.425905 4.227112 3.848193 4.872476 2.170188 12 H 2.750365 3.323445 3.259063 4.109694 2.160452 13 H 3.848198 4.872477 3.425902 4.227099 3.275988 14 H 3.259013 4.109632 2.750331 3.323409 3.265055 15 O 3.396497 3.908777 3.396470 3.908733 3.446220 16 C 2.475479 3.306856 2.855386 3.848000 1.550832 17 C 2.855402 3.848020 2.475489 3.306868 2.524995 18 C 2.910899 3.391208 3.392604 4.159963 2.513047 19 O 3.500294 3.674342 4.260600 4.978109 3.074538 20 C 3.392666 4.160043 2.910928 3.391237 3.502666 21 O 4.260690 4.978229 3.500355 3.674418 4.584926 22 H 3.855964 4.878014 3.424055 4.217084 3.300393 23 H 3.424050 4.217069 3.855963 4.878008 2.174449 6 7 8 9 10 6 H 0.000000 7 C 2.193724 0.000000 8 C 3.495378 1.560932 0.000000 9 C 3.665832 2.538936 1.551858 0.000000 10 H 4.744109 3.495375 2.193723 1.079762 0.000000 11 H 2.523953 1.084058 2.192953 3.275957 4.173068 12 H 2.502853 1.081617 2.187728 3.265076 4.153944 13 H 4.173101 2.192954 1.084058 2.170188 2.523941 14 H 4.153916 2.187729 1.081617 2.160450 2.502867 15 O 3.953522 4.629568 4.629562 3.446186 3.953461 16 C 2.168354 2.491971 2.933571 2.524997 3.461696 17 C 3.461697 2.933538 2.491969 1.550833 2.168352 18 C 2.766706 3.848827 4.290179 3.502634 4.309520 19 O 2.899369 4.526486 5.241142 4.584886 5.442583 20 C 4.309566 4.290170 3.848816 2.513034 2.766665 21 O 5.442639 5.241129 4.526462 3.074529 2.899323 22 H 4.182848 3.353562 2.743521 2.174447 2.488228 23 H 2.488218 2.743547 3.353639 3.300420 4.182875 11 12 13 14 15 11 H 0.000000 12 H 1.750317 0.000000 13 H 2.328009 2.908079 0.000000 14 H 2.908100 2.316731 1.750319 0.000000 15 O 5.036906 5.474263 5.036928 5.474236 0.000000 16 C 2.708264 3.438028 3.302754 3.921220 2.361164 17 C 3.302677 3.921206 2.708282 3.438026 2.361160 18 C 4.137692 4.654238 4.741117 5.195502 1.381637 19 O 4.742722 5.194453 5.736250 6.110856 2.253593 20 C 4.741058 5.195524 4.137685 4.654224 1.381635 21 O 5.736175 6.110885 4.742678 5.194435 2.253594 22 H 3.443287 4.400171 2.511791 3.720357 3.082351 23 H 2.511798 3.720367 3.443422 4.400237 3.082333 16 17 18 19 20 16 C 0.000000 17 C 1.534870 0.000000 18 C 1.517411 2.415516 0.000000 19 O 2.444641 3.583328 1.189437 0.000000 20 C 2.415518 1.517407 2.301299 3.421437 0.000000 21 O 3.583328 2.444635 3.421439 4.472031 1.189437 22 H 2.197150 1.081625 3.166883 4.296358 2.131932 23 H 1.081625 2.197147 2.131933 2.793184 3.166857 21 22 23 21 O 0.000000 22 H 2.793166 0.000000 23 H 4.296325 2.382971 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928239 0.9188714 0.6766190 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.5905520413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo irc.chk" B after Tr= -0.000348 0.000000 0.000066 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. 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) = -605.721286130 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.38D-02 4.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.36D-03 2.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-06 2.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-08 1.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.28D-11 1.08D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-13 8.77D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.65D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216286 -0.000003703 0.000088646 2 1 -0.000029512 0.000007417 -0.000007610 3 6 -0.000216624 0.000003843 0.000088644 4 1 -0.000029571 -0.000007453 -0.000007677 5 6 -0.000043199 -0.000004597 0.000077933 6 1 -0.000004582 -0.000000332 0.000005976 7 6 0.000016885 -0.000008908 -0.000074127 8 6 0.000016784 0.000008338 -0.000074567 9 6 -0.000043665 0.000004671 0.000077849 10 1 -0.000004673 0.000000330 0.000005943 11 1 0.000011791 0.000002252 0.000002556 12 1 0.000005428 0.000002103 -0.000019789 13 1 0.000011841 -0.000002367 0.000002570 14 1 0.000005490 -0.000002177 -0.000019946 15 8 0.000230136 -0.000000034 -0.000854456 16 6 0.000015760 0.000017600 0.000141626 17 6 0.000015824 -0.000017181 0.000141843 18 6 0.000156138 -0.000018317 -0.000008261 19 8 -0.000029717 0.000102356 0.000207738 20 6 0.000156339 0.000018314 -0.000008033 21 8 -0.000028589 -0.000102225 0.000208000 22 1 0.000002013 -0.000003973 0.000012571 23 1 0.000001990 0.000004044 0.000012571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854456 RMS 0.000127619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 93 Maximum DWI gradient std dev = 0.036797527 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27555 NET REACTION COORDINATE UP TO THIS POINT = 6.87671 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.610368 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00066 0.27566 3 -0.00283 0.55127 4 -0.00669 0.82691 5 -0.01219 1.10255 6 -0.01912 1.37819 7 -0.02716 1.65384 8 -0.03597 1.92948 9 -0.04521 2.20511 10 -0.05460 2.48074 11 -0.06387 2.75637 12 -0.07278 3.03199 13 -0.08110 3.30761 14 -0.08861 3.58321 15 -0.09510 3.85878 16 -0.10038 4.13426 17 -0.10428 4.40947 18 -0.10677 4.68352 19 -0.10809 4.95304 20 -0.10887 5.22400 21 -0.10946 5.49886 22 -0.10994 5.77430 23 -0.11032 6.04989 24 -0.11060 6.32553 25 -0.11080 6.60116 26 -0.11092 6.87671 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974961 -0.659955 1.449496 2 1 0 -0.881705 -1.261556 2.330643 3 6 0 -0.975071 0.659541 1.449589 4 1 0 -0.881916 1.261033 2.330820 5 6 0 -1.120669 -1.293562 0.081818 6 1 0 -1.089179 -2.372177 0.120340 7 6 0 -2.442847 -0.780660 -0.548300 8 6 0 -2.443000 0.780273 -0.548163 9 6 0 -1.120903 1.293317 0.082001 10 1 0 -1.089599 2.371932 0.120677 11 1 0 -2.536336 -1.164119 -1.557953 12 1 0 -3.276242 -1.158691 0.028275 13 1 0 -2.536598 1.163890 -1.557747 14 1 0 -3.276450 1.158040 0.028507 15 8 0 2.073396 0.000210 0.104917 16 6 0 0.035542 -0.767391 -0.807790 17 6 0 0.035383 0.767478 -0.807705 18 6 0 1.372358 -1.150498 -0.200594 19 8 0 1.805300 -2.235828 0.021620 20 6 0 1.372131 1.150801 -0.200505 21 8 0 1.804857 2.236202 0.021784 22 1 0 -0.036680 1.191578 -1.800106 23 1 0 -0.036399 -1.191393 -1.800241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070999 0.000000 3 C 1.319496 2.115558 0.000000 4 H 2.115558 2.522590 1.071000 0.000000 5 C 1.514343 2.261712 2.388851 3.411887 0.000000 6 H 2.170578 2.482330 3.312286 4.257863 1.079762 7 C 2.482025 3.310096 2.867072 3.859319 1.551860 8 C 2.867061 3.859304 2.482017 3.310085 2.538942 9 C 2.388852 3.411888 1.514343 2.261712 2.586880 10 H 3.312287 4.257864 2.170578 2.482330 3.665832 11 H 3.425905 4.227112 3.848193 4.872476 2.170188 12 H 2.750365 3.323445 3.259063 4.109694 2.160452 13 H 3.848198 4.872477 3.425902 4.227099 3.275988 14 H 3.259013 4.109632 2.750331 3.323409 3.265055 15 O 3.396497 3.908777 3.396470 3.908733 3.446220 16 C 2.475479 3.306856 2.855386 3.848000 1.550832 17 C 2.855402 3.848020 2.475489 3.306868 2.524995 18 C 2.910899 3.391208 3.392604 4.159963 2.513047 19 O 3.500294 3.674342 4.260600 4.978109 3.074538 20 C 3.392666 4.160043 2.910928 3.391237 3.502666 21 O 4.260690 4.978229 3.500355 3.674418 4.584926 22 H 3.855964 4.878014 3.424055 4.217084 3.300393 23 H 3.424050 4.217069 3.855963 4.878008 2.174449 6 7 8 9 10 6 H 0.000000 7 C 2.193724 0.000000 8 C 3.495378 1.560932 0.000000 9 C 3.665832 2.538936 1.551858 0.000000 10 H 4.744109 3.495375 2.193723 1.079762 0.000000 11 H 2.523953 1.084058 2.192953 3.275957 4.173068 12 H 2.502853 1.081617 2.187728 3.265076 4.153944 13 H 4.173101 2.192954 1.084058 2.170188 2.523941 14 H 4.153916 2.187729 1.081617 2.160450 2.502867 15 O 3.953522 4.629568 4.629562 3.446186 3.953461 16 C 2.168354 2.491971 2.933571 2.524997 3.461696 17 C 3.461697 2.933538 2.491969 1.550833 2.168352 18 C 2.766706 3.848827 4.290179 3.502634 4.309520 19 O 2.899369 4.526486 5.241142 4.584886 5.442583 20 C 4.309566 4.290170 3.848816 2.513034 2.766665 21 O 5.442639 5.241129 4.526462 3.074529 2.899323 22 H 4.182848 3.353562 2.743521 2.174447 2.488228 23 H 2.488218 2.743547 3.353639 3.300420 4.182875 11 12 13 14 15 11 H 0.000000 12 H 1.750317 0.000000 13 H 2.328009 2.908079 0.000000 14 H 2.908100 2.316731 1.750319 0.000000 15 O 5.036906 5.474263 5.036928 5.474236 0.000000 16 C 2.708264 3.438028 3.302754 3.921220 2.361164 17 C 3.302677 3.921206 2.708282 3.438026 2.361160 18 C 4.137692 4.654238 4.741117 5.195502 1.381637 19 O 4.742722 5.194453 5.736250 6.110856 2.253593 20 C 4.741058 5.195524 4.137685 4.654224 1.381635 21 O 5.736175 6.110885 4.742678 5.194435 2.253594 22 H 3.443287 4.400171 2.511791 3.720357 3.082351 23 H 2.511798 3.720367 3.443422 4.400237 3.082333 16 17 18 19 20 16 C 0.000000 17 C 1.534870 0.000000 18 C 1.517411 2.415516 0.000000 19 O 2.444641 3.583328 1.189437 0.000000 20 C 2.415518 1.517407 2.301299 3.421437 0.000000 21 O 3.583328 2.444635 3.421439 4.472031 1.189437 22 H 2.197150 1.081625 3.166883 4.296358 2.131932 23 H 1.081625 2.197147 2.131933 2.793184 3.166857 21 22 23 21 O 0.000000 22 H 2.793166 0.000000 23 H 4.296325 2.382971 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928239 0.9188714 0.6766190 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53438 -20.47655 -20.47608 -11.35535 -11.35438 Alpha occ. eigenvalues -- -11.22285 -11.22242 -11.21102 -11.20985 -11.19124 Alpha occ. eigenvalues -- -11.19106 -11.19060 -11.19050 -1.51387 -1.44586 Alpha occ. eigenvalues -- -1.39470 -1.21190 -1.08590 -1.06790 -1.04156 Alpha occ. eigenvalues -- -0.94032 -0.87383 -0.86203 -0.83581 -0.78849 Alpha occ. eigenvalues -- -0.74387 -0.71283 -0.69473 -0.68491 -0.66031 Alpha occ. eigenvalues -- -0.64544 -0.62122 -0.61792 -0.60835 -0.58545 Alpha occ. eigenvalues -- -0.58460 -0.56752 -0.55530 -0.53465 -0.52843 Alpha occ. eigenvalues -- -0.48642 -0.47969 -0.46458 -0.45234 -0.44971 Alpha occ. eigenvalues -- -0.42701 -0.38039 Alpha virt. eigenvalues -- 0.14364 0.16341 0.16681 0.23059 0.26103 Alpha virt. eigenvalues -- 0.28240 0.30138 0.30142 0.32445 0.33113 Alpha virt. eigenvalues -- 0.33753 0.34268 0.36003 0.36581 0.37505 Alpha virt. eigenvalues -- 0.38151 0.39931 0.39962 0.41299 0.45949 Alpha virt. eigenvalues -- 0.47799 0.48245 0.53541 0.58592 0.59660 Alpha virt. eigenvalues -- 0.62442 0.67101 0.68160 0.85617 0.86702 Alpha virt. eigenvalues -- 0.90694 0.93113 0.95590 0.96519 0.98732 Alpha virt. eigenvalues -- 0.98963 0.99088 1.01806 1.02615 1.03934 Alpha virt. eigenvalues -- 1.04766 1.07942 1.08205 1.09576 1.11130 Alpha virt. eigenvalues -- 1.14998 1.15239 1.19431 1.20398 1.22336 Alpha virt. eigenvalues -- 1.26047 1.28382 1.29825 1.30710 1.31151 Alpha virt. eigenvalues -- 1.31757 1.33767 1.35753 1.36384 1.37929 Alpha virt. eigenvalues -- 1.39487 1.41776 1.46117 1.48857 1.54665 Alpha virt. eigenvalues -- 1.59775 1.66329 1.69563 1.77084 1.79133 Alpha virt. eigenvalues -- 1.82721 1.89568 1.90492 1.90616 1.96494 Alpha virt. eigenvalues -- 1.96641 2.03543 2.03841 2.11623 2.17448 Alpha virt. eigenvalues -- 2.20772 2.26075 2.47743 2.59033 2.76507 Alpha virt. eigenvalues -- 2.90405 3.37171 3.54719 3.68794 3.89728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405555 0.403797 0.468930 -0.032825 0.276775 -0.031988 2 H 0.403797 0.398468 -0.032825 -0.001270 -0.026071 -0.001776 3 C 0.468930 -0.032825 5.405556 0.403797 -0.103512 0.002939 4 H -0.032825 -0.001270 0.403797 0.398469 0.002689 -0.000033 5 C 0.276775 -0.026071 -0.103512 0.002689 5.691369 0.410172 6 H -0.031988 -0.001776 0.002939 -0.000033 0.410172 0.425347 7 C -0.112431 0.000800 0.009367 0.000006 0.254246 -0.026194 8 C 0.009366 0.000006 -0.112434 0.000800 -0.061089 0.002474 9 C -0.103511 0.002689 0.276775 -0.026071 -0.079154 -0.000366 10 H 0.002939 -0.000033 -0.031988 -0.001776 -0.000366 0.000005 11 H 0.004868 -0.000010 -0.000338 0.000001 -0.045599 -0.001664 12 H -0.000967 0.000094 0.000932 -0.000005 -0.043100 -0.001704 13 H -0.000338 0.000001 0.004868 -0.000010 0.003220 -0.000043 14 H 0.000932 -0.000005 -0.000967 0.000094 0.002911 -0.000037 15 O 0.000019 0.000001 0.000020 0.000001 0.001252 0.000047 16 C -0.117206 0.001283 0.008751 -0.000094 0.191356 -0.041914 17 C 0.008753 -0.000094 -0.117205 0.001283 -0.047489 0.003230 18 C -0.006113 0.000046 0.003019 0.000021 -0.062483 0.000278 19 O -0.000735 -0.000035 0.000010 0.000000 0.002382 0.002740 20 C 0.003019 0.000021 -0.006112 0.000046 0.006070 -0.000096 21 O 0.000010 0.000000 -0.000735 -0.000035 -0.000019 0.000000 22 H -0.000164 0.000002 0.003838 -0.000013 0.001891 -0.000033 23 H 0.003838 -0.000013 -0.000164 0.000002 -0.025565 -0.001309 7 8 9 10 11 12 1 C -0.112431 0.009366 -0.103511 0.002939 0.004868 -0.000967 2 H 0.000800 0.000006 0.002689 -0.000033 -0.000010 0.000094 3 C 0.009367 -0.112434 0.276775 -0.031988 -0.000338 0.000932 4 H 0.000006 0.000800 -0.026071 -0.001776 0.000001 -0.000005 5 C 0.254246 -0.061089 -0.079154 -0.000366 -0.045599 -0.043100 6 H -0.026194 0.002474 -0.000366 0.000005 -0.001664 -0.001704 7 C 5.459280 0.236888 -0.061090 0.002474 0.389970 0.396313 8 C 0.236888 5.459279 0.254248 -0.026194 -0.042018 -0.038586 9 C -0.061090 0.254248 5.691375 0.410172 0.003220 0.002911 10 H 0.002474 -0.026194 0.410172 0.425347 -0.000043 -0.000037 11 H 0.389970 -0.042018 0.003220 -0.000043 0.496766 -0.022311 12 H 0.396313 -0.038586 0.002911 -0.000037 -0.022311 0.470240 13 H -0.042018 0.389970 -0.045599 -0.001664 -0.002763 0.001840 14 H -0.038587 0.396313 -0.043101 -0.001704 0.001840 -0.003997 15 O -0.000037 -0.000037 0.001252 0.000047 0.000000 0.000000 16 C -0.105747 0.001048 -0.047488 0.003230 -0.001019 0.004118 17 C 0.001046 -0.105748 0.191356 -0.041915 0.000702 -0.000128 18 C 0.003887 -0.000416 0.006070 -0.000096 -0.000014 -0.000061 19 O 0.000002 0.000000 -0.000019 0.000000 0.000000 0.000000 20 C -0.000416 0.003887 -0.062486 0.000278 0.000004 0.000004 21 O 0.000000 0.000002 0.002381 0.002741 0.000000 0.000000 22 H 0.000353 -0.002200 -0.025566 -0.001309 -0.000176 0.000000 23 H -0.002199 0.000353 0.001891 -0.000033 0.001760 0.000031 13 14 15 16 17 18 1 C -0.000338 0.000932 0.000019 -0.117206 0.008753 -0.006113 2 H 0.000001 -0.000005 0.000001 0.001283 -0.000094 0.000046 3 C 0.004868 -0.000967 0.000020 0.008751 -0.117205 0.003019 4 H -0.000010 0.000094 0.000001 -0.000094 0.001283 0.000021 5 C 0.003220 0.002911 0.001252 0.191356 -0.047489 -0.062483 6 H -0.000043 -0.000037 0.000047 -0.041914 0.003230 0.000278 7 C -0.042018 -0.038587 -0.000037 -0.105747 0.001046 0.003887 8 C 0.389970 0.396313 -0.000037 0.001048 -0.105748 -0.000416 9 C -0.045599 -0.043101 0.001252 -0.047488 0.191356 0.006070 10 H -0.001664 -0.001704 0.000047 0.003230 -0.041915 -0.000096 11 H -0.002763 0.001840 0.000000 -0.001019 0.000702 -0.000014 12 H 0.001840 -0.003997 0.000000 0.004118 -0.000128 -0.000061 13 H 0.496764 -0.022310 0.000000 0.000702 -0.001019 0.000004 14 H -0.022310 0.470241 0.000000 -0.000128 0.004118 0.000004 15 O 0.000000 0.000000 8.627329 -0.100286 -0.100286 0.185548 16 C 0.000702 -0.000128 -0.100286 6.231058 0.035308 0.094537 17 C -0.001019 0.004118 -0.100286 0.035308 6.231065 -0.056307 18 C 0.000004 0.000004 0.185548 0.094537 -0.056307 4.421133 19 O 0.000000 0.000000 -0.046813 -0.085386 0.002415 0.575118 20 C -0.000014 -0.000061 0.185547 -0.056305 0.094535 -0.080537 21 O 0.000000 0.000000 -0.046813 0.002415 -0.085387 -0.001254 22 H 0.001760 0.000031 0.001256 -0.031685 0.390218 0.002587 23 H -0.000176 0.000000 0.001256 0.390218 -0.031685 -0.030355 19 20 21 22 23 1 C -0.000735 0.003019 0.000010 -0.000164 0.003838 2 H -0.000035 0.000021 0.000000 0.000002 -0.000013 3 C 0.000010 -0.006112 -0.000735 0.003838 -0.000164 4 H 0.000000 0.000046 -0.000035 -0.000013 0.000002 5 C 0.002382 0.006070 -0.000019 0.001891 -0.025565 6 H 0.002740 -0.000096 0.000000 -0.000033 -0.001309 7 C 0.000002 -0.000416 0.000000 0.000353 -0.002199 8 C 0.000000 0.003887 0.000002 -0.002200 0.000353 9 C -0.000019 -0.062486 0.002381 -0.025566 0.001891 10 H 0.000000 0.000278 0.002741 -0.001309 -0.000033 11 H 0.000000 0.000004 0.000000 -0.000176 0.001760 12 H 0.000000 0.000004 0.000000 0.000000 0.000031 13 H 0.000000 -0.000014 0.000000 0.001760 -0.000176 14 H 0.000000 -0.000061 0.000000 0.000031 0.000000 15 O -0.046813 0.185547 -0.046813 0.001256 0.001256 16 C -0.085386 -0.056305 0.002415 -0.031685 0.390218 17 C 0.002415 0.094535 -0.085387 0.390218 -0.031685 18 C 0.575118 -0.080537 -0.001254 0.002587 -0.030355 19 O 8.121198 -0.001254 -0.000002 -0.000005 -0.000200 20 C -0.001254 4.421133 0.575118 -0.030355 0.002587 21 O -0.000002 0.575118 8.121200 -0.000200 -0.000005 22 H -0.000005 -0.030355 -0.000200 0.402919 -0.000838 23 H -0.000200 0.002587 -0.000005 -0.000838 0.402919 Mulliken charges: 1 1 C -0.182523 2 H 0.254923 3 C -0.182523 4 H 0.254922 5 C -0.349888 6 H 0.259922 7 C -0.365911 8 C -0.365910 9 C -0.349889 10 H 0.259923 11 H 0.216824 12 H 0.234414 13 H 0.216824 14 H 0.234413 15 O -0.709303 16 C -0.376766 17 C -0.376768 18 C 0.945385 19 O -0.569415 20 C 0.945387 21 O -0.569416 22 H 0.287689 23 H 0.287689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072399 3 C 0.072399 5 C -0.089966 7 C 0.085326 8 C 0.085328 9 C -0.089966 15 O -0.709303 16 C -0.089077 17 C -0.089079 18 C 0.945385 19 O -0.569415 20 C 0.945387 21 O -0.569416 APT charges: 1 1 C -0.555569 2 H 0.649126 3 C -0.555572 4 H 0.649120 5 C -0.547699 6 H 0.578522 7 C -1.371957 8 C -1.371961 9 C -0.547677 10 H 0.578515 11 H 0.479041 12 H 0.605968 13 H 0.479051 14 H 0.605958 15 O -0.503927 16 C -0.287482 17 C -0.287478 18 C -0.118670 19 O 0.254374 20 C -0.118677 21 O 0.254376 22 H 0.566309 23 H 0.566309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093556 3 C 0.093549 5 C 0.030823 7 C -0.286948 8 C -0.286952 9 C 0.030839 15 O -0.503927 16 C 0.278827 17 C 0.278831 18 C -0.118670 19 O 0.254374 20 C -0.118677 21 O 0.254376 Electronic spatial extent (au): = 1834.5253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7429 Y= -0.0005 Z= -1.8667 Tot= 6.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.5719 YY= -85.9952 ZZ= -69.7633 XY= 0.0000 XZ= -2.6466 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7951 YY= -5.2184 ZZ= 11.0135 XY= 0.0000 XZ= -2.6466 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7224 YYY= -0.0074 ZZZ= 2.6963 XYY= -22.2986 XXY= 0.0053 XXZ= -6.7604 XZZ= 14.2363 YZZ= 0.0015 YYZ= 0.5789 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.6805 YYYY= -857.2633 ZZZZ= -320.3058 XXXY= -0.0116 XXXZ= -8.9505 YYYX= -0.0306 YYYZ= -0.0158 ZZZX= 0.8304 ZZZY= -0.0073 XXYY= -385.8572 XXZZ= -261.2391 YYZZ= -170.4987 XXYZ= -0.0041 YYXZ= -7.2885 ZZXY= -0.0103 N-N= 8.365905520413D+02 E-N=-3.090505771721D+03 KE= 6.046303935050D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.137 -0.003 102.514 3.148 0.002 69.579 This type of calculation cannot be archived. BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 10 minutes 5.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 19:02:03 2014.