Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1364. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_ir c_hf.chk Default route: MaxDisk=10GB -------------------------------------------------------- # irc=(maxpoints=150,calcall) hf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------------------- Cisbutadiene DA 631gd --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42647 1.4128 0.49376 C 1.29322 0.69834 -0.29067 C 1.29457 -0.6961 -0.29049 C 0.42927 -1.41204 0.49425 C -1.52894 -0.68925 -0.23093 C -1.53052 0.68665 -0.22979 H 0.1222 1.04375 1.4518 H 0.35443 2.47865 0.38047 H 1.82846 1.20777 -1.07072 H 1.83018 -1.20465 -1.07087 H 0.35924 -2.47806 0.38111 H 0.12492 -1.04372 1.45249 H -1.42176 -1.22343 -1.15275 H -2.03672 -1.22338 0.54998 H -2.03896 1.21806 0.55256 H -1.42631 1.22263 -1.15089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 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 0.426466 1.412799 0.493764 2 6 0 1.293215 0.698341 -0.290673 3 6 0 1.294566 -0.696104 -0.290487 4 6 0 0.429274 -1.412039 0.494252 5 6 0 -1.528943 -0.689245 -0.230935 6 6 0 -1.530525 0.686646 -0.229785 7 1 0 0.122202 1.043754 1.451799 8 1 0 0.354428 2.478652 0.380472 9 1 0 1.828461 1.207770 -1.070718 10 1 0 1.830177 -1.204647 -1.070867 11 1 0 0.359242 -2.478061 0.381111 12 1 0 0.124921 -1.043725 1.452486 13 1 0 -1.421764 -1.223431 -1.152752 14 1 0 -2.036724 -1.223382 0.549984 15 1 0 -2.038956 1.218058 0.552563 16 1 0 -1.426306 1.222626 -1.150891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370054 0.000000 3 C 2.411664 1.394446 0.000000 4 C 2.824839 2.411680 1.370076 0.000000 5 C 2.960980 3.145400 2.824146 2.209738 0.000000 6 C 2.209215 2.824421 3.145921 2.961337 1.375892 7 H 1.070795 2.127625 2.727106 2.653697 2.925946 8 H 1.074275 2.121619 3.378332 3.893074 3.735837 9 H 2.110742 1.074466 2.125686 3.357119 3.946652 10 H 3.357007 2.125651 1.074470 2.110719 3.500687 11 H 3.893070 3.378332 2.121613 1.074294 2.672023 12 H 2.654164 2.727326 2.127643 1.070747 2.386384 13 H 3.616169 3.436205 2.898280 2.484861 1.070789 14 H 3.608312 3.935508 3.475904 2.473832 1.073768 15 H 2.473800 3.476280 3.935369 3.607350 2.124097 16 H 2.484717 2.900111 3.438745 3.618167 2.124172 6 7 8 9 10 6 C 0.000000 7 H 2.384692 0.000000 8 H 2.671469 1.805714 0.000000 9 H 3.501646 3.049805 2.427729 0.000000 10 H 3.946988 3.786334 4.225034 2.412417 0.000000 11 H 3.736279 3.688596 4.956715 4.225134 2.427647 12 H 2.926554 2.087481 3.689042 3.786534 3.049771 13 H 2.124168 3.782545 4.383041 4.059733 3.253026 14 H 2.124261 3.257935 4.410374 4.845289 4.192902 15 H 1.073765 2.347256 2.710535 4.194290 4.845123 16 H 1.070782 3.033787 2.663397 3.255788 4.062356 11 12 13 14 15 11 H 0.000000 12 H 1.805566 0.000000 13 H 2.664360 3.035094 0.000000 14 H 2.709869 2.349360 1.810383 0.000000 15 H 4.409314 3.256976 3.041364 2.441443 0.000000 16 H 4.385236 3.784207 2.446062 3.041142 1.810281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4457104 3.6238535 2.3544996 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5531565369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208398 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 6.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01490 -0.97890 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56497 -0.51451 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17293 0.26626 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32853 0.33399 0.33555 0.35654 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43801 0.44672 0.49570 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66364 0.83947 0.88183 0.92842 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00717 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08577 1.08640 1.10661 1.12710 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31988 1.32445 1.33318 Alpha virt. eigenvalues -- 1.37293 1.38084 1.39955 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47230 1.52605 1.57269 1.63109 1.67557 Alpha virt. eigenvalues -- 1.78626 1.88035 1.92912 2.21318 2.29876 Alpha virt. eigenvalues -- 2.77305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308041 0.464752 -0.101929 -0.029702 -0.016176 0.057205 2 C 0.464752 5.237817 0.426788 -0.101946 -0.023504 -0.028668 3 C -0.101929 0.426788 5.237659 0.464798 -0.028684 -0.023471 4 C -0.029702 -0.101946 0.464798 5.307946 0.057301 -0.016145 5 C -0.016176 -0.023504 -0.028684 0.057301 5.343402 0.439373 6 C 0.057205 -0.028668 -0.023471 -0.016145 0.439373 5.343701 7 H 0.400333 -0.053655 0.000365 -0.000046 -0.004683 -0.018199 8 H 0.391032 -0.046098 0.003348 0.000195 0.000408 -0.005144 9 H -0.038984 0.406083 -0.038906 0.002420 -0.000030 0.000678 10 H 0.002420 -0.038925 0.406081 -0.038994 0.000680 -0.000030 11 H 0.000195 0.003349 -0.046104 0.391031 -0.005134 0.000407 12 H -0.000049 0.000356 -0.053651 0.400298 -0.018117 -0.004673 13 H 0.000841 0.000720 -0.003430 -0.010060 0.396605 -0.046142 14 H 0.001091 0.000116 0.000488 -0.010770 0.392413 -0.049503 15 H -0.010776 0.000495 0.000116 0.001088 -0.049525 0.392391 16 H -0.010068 -0.003436 0.000714 0.000842 -0.046128 0.396630 7 8 9 10 11 12 1 C 0.400333 0.391032 -0.038984 0.002420 0.000195 -0.000049 2 C -0.053655 -0.046098 0.406083 -0.038925 0.003349 0.000356 3 C 0.000365 0.003348 -0.038906 0.406081 -0.046104 -0.053651 4 C -0.000046 0.000195 0.002420 -0.038994 0.391031 0.400298 5 C -0.004683 0.000408 -0.000030 0.000680 -0.005134 -0.018117 6 C -0.018199 -0.005144 0.000678 -0.000030 0.000407 -0.004673 7 H 0.464852 -0.024158 0.001902 0.000042 -0.000035 0.004266 8 H -0.024158 0.470296 -0.002543 -0.000044 -0.000001 -0.000035 9 H 0.001902 -0.002543 0.451146 -0.001633 -0.000044 0.000042 10 H 0.000042 -0.000044 -0.001633 0.451190 -0.002547 0.001904 11 H -0.000035 -0.000001 -0.000044 -0.002547 0.470345 -0.024180 12 H 0.004266 -0.000035 0.000042 0.001904 -0.024180 0.464892 13 H 0.000012 -0.000011 0.000006 0.000068 -0.000222 0.000591 14 H 0.000159 -0.000009 0.000001 -0.000007 -0.000034 -0.001608 15 H -0.001612 -0.000034 -0.000006 0.000001 -0.000009 0.000161 16 H 0.000590 -0.000223 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.000841 0.001091 -0.010776 -0.010068 2 C 0.000720 0.000116 0.000495 -0.003436 3 C -0.003430 0.000488 0.000116 0.000714 4 C -0.010060 -0.010770 0.001088 0.000842 5 C 0.396605 0.392413 -0.049525 -0.046128 6 C -0.046142 -0.049503 0.392391 0.396630 7 H 0.000012 0.000159 -0.001612 0.000590 8 H -0.000011 -0.000009 -0.000034 -0.000223 9 H 0.000006 0.000001 -0.000006 0.000067 10 H 0.000068 -0.000007 0.000001 0.000006 11 H -0.000222 -0.000034 -0.000009 -0.000011 12 H 0.000591 -0.001608 0.000161 0.000012 13 H 0.461746 -0.024571 0.002166 -0.002517 14 H -0.024571 0.478546 -0.002417 0.002162 15 H 0.002166 -0.002417 0.478690 -0.024589 16 H -0.002517 0.002162 -0.024589 0.461706 Mulliken charges: 1 1 C -0.418225 2 C -0.244242 3 C -0.244181 4 C -0.418254 5 C -0.438200 6 C -0.438410 7 H 0.229867 8 H 0.213020 9 H 0.219802 10 H 0.219789 11 H 0.212995 12 H 0.229793 13 H 0.224201 14 H 0.213942 15 H 0.213861 16 H 0.224243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024662 2 C -0.024440 3 C -0.024392 4 C 0.024533 5 C -0.000057 6 C -0.000307 APT charges: 1 1 C -0.901377 2 C -0.528204 3 C -0.527885 4 C -0.901697 5 C -0.949992 6 C -0.950671 7 H 0.366018 8 H 0.549052 9 H 0.544884 10 H 0.544714 11 H 0.549050 12 H 0.366231 13 H 0.431068 14 H 0.488690 15 H 0.488328 16 H 0.431794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013693 2 C 0.016680 3 C 0.016828 4 C 0.013583 5 C -0.030234 6 C -0.030550 Electronic spatial extent (au): = 597.2467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5726 Y= -0.0007 Z= 0.0642 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4358 YY= -35.8800 ZZ= -37.4494 XY= -0.0062 XZ= -3.1311 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8474 YY= 2.7084 ZZ= 1.1390 XY= -0.0062 XZ= -3.1311 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= -0.0035 ZZZ= 0.4225 XYY= -1.5836 XXY= 0.0036 XXZ= -2.4934 XZZ= -1.1432 YZZ= -0.0028 YYZ= -1.1574 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1821 YYYY= -301.8525 ZZZZ= -99.5471 XXXY= -0.0214 XXXZ= -20.6194 YYYX= -0.0245 YYYZ= -0.0276 ZZZX= -4.3650 ZZZY= -0.0022 XXYY= -119.1887 XXZZ= -80.2058 YYZZ= -69.6665 XXYZ= -0.0175 YYXZ= -5.4930 ZZXY= -0.0102 N-N= 2.275531565369D+02 E-N=-9.934065122096D+02 KE= 2.311839292768D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.476 -0.014 72.910 -9.110 -0.007 42.208 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033380 -0.000034952 0.000002643 2 6 0.000007616 -0.000016901 0.000011090 3 6 -0.000068784 0.000023027 -0.000008763 4 6 0.000021954 -0.000011536 -0.000057695 5 6 0.000070045 -0.000055830 0.000033917 6 6 -0.000025919 0.000018218 -0.000001420 7 1 0.000034230 0.000032021 0.000008211 8 1 0.000004199 0.000008794 0.000011783 9 1 -0.000010306 -0.000000268 -0.000007623 10 1 0.000021014 -0.000002393 0.000015183 11 1 -0.000004745 0.000001500 -0.000006794 12 1 -0.000040508 0.000024914 0.000020193 13 1 -0.000033413 0.000007619 -0.000012582 14 1 0.000022319 -0.000001438 0.000007352 15 1 -0.000009277 0.000007447 -0.000001979 16 1 0.000044956 -0.000000222 -0.000013516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070045 RMS 0.000026056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2647 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381021 1.407996 0.493522 2 6 0 1.266560 0.692905 -0.288995 3 6 0 1.267908 -0.690724 -0.288810 4 6 0 0.383822 -1.407326 0.494002 5 6 0 -1.539757 -0.696593 -0.221126 6 6 0 -1.541341 0.693968 -0.219986 7 1 0 0.106938 1.047781 1.465432 8 1 0 0.320602 2.475383 0.383397 9 1 0 1.807072 1.207568 -1.061994 10 1 0 1.808824 -1.204488 -1.062129 11 1 0 0.325414 -2.474860 0.384025 12 1 0 0.109642 -1.047784 1.466081 13 1 0 -1.459944 -1.222205 -1.151632 14 1 0 -2.075031 -1.221231 0.548883 15 1 0 -2.077166 1.215846 0.551507 16 1 0 -1.464572 1.221291 -1.149779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381255 0.000000 3 C 2.408990 1.383630 0.000000 4 C 2.815323 2.409000 1.381275 0.000000 5 C 2.937585 3.132208 2.808487 2.171798 0.000000 6 C 2.171268 2.808749 3.132729 2.937936 1.390562 7 H 1.072141 2.132762 2.729032 2.654786 2.932392 8 H 1.074753 2.127010 3.372459 3.884798 3.726636 9 H 2.119769 1.074503 2.119439 3.359231 3.941339 10 H 3.359128 2.119408 1.074508 2.119744 3.489734 11 H 3.884797 3.372454 2.127003 1.074772 2.647131 12 H 2.655254 2.729240 2.132771 1.072093 2.385481 13 H 3.607442 3.441746 2.910002 2.478277 1.071671 14 H 3.598346 3.941090 3.486891 2.466496 1.074559 15 H 2.466367 3.487179 3.940896 3.597332 2.131476 16 H 2.478207 2.911911 3.444346 3.609461 2.132212 6 7 8 9 10 6 C 0.000000 7 H 2.383829 0.000000 8 H 2.646572 1.804023 0.000000 9 H 3.490649 3.050224 2.430247 0.000000 10 H 3.941693 3.789155 4.224429 2.412057 0.000000 11 H 3.727073 3.691364 4.950245 4.224518 2.430166 12 H 2.932962 2.095567 3.691804 3.789333 3.050184 13 H 2.132207 3.802233 4.381645 4.072496 3.270041 14 H 2.131659 3.278638 4.408106 4.854350 4.204755 15 H 1.074554 2.373566 2.713667 4.206038 4.854148 16 H 1.071671 3.055991 2.666500 3.272850 4.075195 11 12 13 14 15 11 H 0.000000 12 H 1.803870 0.000000 13 H 2.667375 3.057196 0.000000 14 H 2.713098 2.375738 1.808337 0.000000 15 H 4.407011 3.277590 3.037390 2.437079 0.000000 16 H 4.383849 3.803890 2.443501 3.037109 1.808224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4600392 3.6613121 2.3726897 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8213654854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.052951 -0.000055 0.007618 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604174083 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 7.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 3.06D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011514920 -0.002757589 -0.001912483 2 6 0.001096077 -0.003512373 -0.001782127 3 6 0.001017383 0.003520582 -0.001802337 4 6 -0.011462827 0.002689598 -0.001978123 5 6 0.010513941 -0.005987369 0.003708608 6 6 0.010413440 0.005969383 0.003666275 7 1 0.000879321 0.000423411 0.000183447 8 1 -0.000225640 -0.000171738 -0.000018218 9 1 0.000382768 -0.000020252 0.000320846 10 1 0.000415729 0.000018509 0.000344369 11 1 -0.000234936 0.000181644 -0.000037409 12 1 0.000803930 -0.000364650 0.000194104 13 1 -0.000625856 0.000266884 0.000041613 14 1 -0.000439952 0.000317512 -0.000482583 15 1 -0.000466803 -0.000309956 -0.000488079 16 1 -0.000551654 -0.000263596 0.000042097 ------------------------------------------------------------------- Cartesian Forces: Max 0.011514920 RMS 0.003656859 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 = 0.000010129 at pt 44 Maximum DWI gradient std dev = 0.034551990 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 0.26462 # 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 0.363394 1.403873 0.489957 2 6 0 1.268153 0.687457 -0.291658 3 6 0 1.269460 -0.685253 -0.291490 4 6 0 0.366174 -1.403238 0.490348 5 6 0 -1.523280 -0.705074 -0.215306 6 6 0 -1.524940 0.702430 -0.214232 7 1 0 0.121361 1.053316 1.474888 8 1 0 0.316584 2.472831 0.383091 9 1 0 1.814888 1.207625 -1.056491 10 1 0 1.817072 -1.204559 -1.056293 11 1 0 0.321335 -2.472297 0.383652 12 1 0 0.123310 -1.052906 1.475128 13 1 0 -1.471352 -1.220135 -1.154441 14 1 0 -2.086367 -1.218351 0.543125 15 1 0 -2.088710 1.213063 0.545495 16 1 0 -1.475249 1.219086 -1.152597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393830 0.000000 3 C 2.407502 1.372711 0.000000 4 C 2.807112 2.407510 1.393807 0.000000 5 C 2.916263 3.120429 2.793850 2.134342 0.000000 6 C 2.133942 2.794206 3.120947 2.916604 1.407506 7 H 1.073107 2.137678 2.731455 2.657801 2.941689 8 H 1.075306 2.132681 3.366976 3.877870 3.720519 9 H 2.129988 1.074460 2.113222 3.362750 3.938195 10 H 3.362735 2.113221 1.074468 2.129947 3.480617 11 H 3.877855 3.366980 2.132670 1.075305 2.623820 12 H 2.657812 2.731494 2.137701 1.073083 2.385333 13 H 3.599410 3.447925 2.922813 2.472925 1.072362 14 H 3.588901 3.947375 3.498907 2.460066 1.075052 15 H 2.460144 3.499374 3.947336 3.588109 2.139575 16 H 2.472394 2.924055 3.449846 3.600928 2.140844 6 7 8 9 10 6 C 0.000000 7 H 2.384650 0.000000 8 H 2.623419 1.801432 0.000000 9 H 3.481246 3.049545 2.432705 0.000000 10 H 3.938873 3.792138 4.224510 2.412185 0.000000 11 H 3.720899 3.696042 4.945130 4.224516 2.432659 12 H 2.941406 2.106222 3.696041 3.792167 3.049577 13 H 2.140823 3.823439 4.381634 4.086928 3.289924 14 H 2.139670 3.301926 4.407336 4.864558 4.218431 15 H 1.075066 2.402854 2.720080 4.219534 4.864746 16 H 1.072349 3.079013 2.672242 3.291560 4.089340 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 H 2.673456 3.079862 0.000000 14 H 2.719345 2.403887 1.805541 0.000000 15 H 4.406403 3.300283 3.031727 2.431416 0.000000 16 H 4.383387 3.823908 2.439224 3.031507 1.805516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4704225 3.6957629 2.3886569 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0139173403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000180 0.000007 0.000246 Rot= 1.000000 0.000003 0.000063 0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607270575 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 6.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 5.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.84D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024150248 -0.005642162 -0.004532648 2 6 0.002141911 -0.006904518 -0.003715894 3 6 0.002141042 0.006915975 -0.003717666 4 6 -0.024175667 0.005598658 -0.004603932 5 6 0.022227892 -0.011994368 0.007915234 6 6 0.022209406 0.012007924 0.007895234 7 1 0.001685079 0.000740010 0.000662820 8 1 -0.000472170 -0.000345209 -0.000064262 9 1 0.000925215 -0.000004198 0.000714982 10 1 0.000933201 0.000007983 0.000724449 11 1 -0.000472906 0.000344879 -0.000064179 12 1 0.001665251 -0.000723220 0.000670168 13 1 -0.001211790 0.000395386 -0.000080515 14 1 -0.001124550 0.000507773 -0.000849948 15 1 -0.001119256 -0.000504837 -0.000858605 16 1 -0.001202410 -0.000400074 -0.000095239 ------------------------------------------------------------------- Cartesian Forces: Max 0.024175667 RMS 0.007670374 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 = 0.000003619 at pt 71 Maximum DWI gradient std dev = 0.015288066 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 0.52919 # 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 0.345673 1.399855 0.486409 2 6 0 1.269718 0.682400 -0.294402 3 6 0 1.271023 -0.680188 -0.294234 4 6 0 0.348434 -1.399248 0.486764 5 6 0 -1.506883 -0.713735 -0.209448 6 6 0 -1.508553 0.711107 -0.208393 7 1 0 0.135429 1.058978 1.483084 8 1 0 0.312507 2.470215 0.382534 9 1 0 1.823527 1.207952 -1.050291 10 1 0 1.825770 -1.204862 -1.050049 11 1 0 0.317252 -2.469685 0.383097 12 1 0 0.137274 -1.058485 1.483280 13 1 0 -1.481720 -1.217596 -1.156658 14 1 0 -2.097331 -1.214958 0.537042 15 1 0 -2.099633 1.209697 0.539371 16 1 0 -1.485574 1.216470 -1.154861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406508 0.000000 3 C 2.406710 1.362589 0.000000 4 C 2.799104 2.406708 1.406476 0.000000 5 C 2.895417 3.109007 2.779403 2.096865 0.000000 6 C 2.096491 2.779749 3.109519 2.895728 1.424843 7 H 1.074133 2.141934 2.733703 2.660996 2.950316 8 H 1.075900 2.137937 3.361815 3.871032 3.714587 9 H 2.140636 1.074373 2.107594 3.366886 3.935928 10 H 3.366889 2.107595 1.074376 2.140584 3.471944 11 H 3.871023 3.361821 2.137933 1.075898 2.600373 12 H 2.660943 2.733727 2.141974 1.074129 2.384834 13 H 3.590276 3.453097 2.934311 2.466434 1.073180 14 H 3.578838 3.953263 3.510386 2.453214 1.075686 15 H 2.453260 3.510803 3.953212 3.578043 2.147480 16 H 2.465941 2.935516 3.454970 3.591726 2.149408 6 7 8 9 10 6 C 0.000000 7 H 2.384279 0.000000 8 H 2.599984 1.798376 0.000000 9 H 3.472521 3.047927 2.435051 0.000000 10 H 3.936626 3.794600 4.224742 2.412815 0.000000 11 H 3.714951 3.700608 4.939902 4.224746 2.435017 12 H 2.949908 2.117464 3.700550 3.794623 3.047983 13 H 2.149376 3.842681 4.380446 4.101128 3.309233 14 H 2.147571 3.324304 4.405870 4.874756 4.231983 15 H 1.075695 2.430805 2.726155 4.232990 4.874950 16 H 1.073184 3.100195 2.677416 3.310763 4.103515 11 12 13 14 15 11 H 0.000000 12 H 1.798411 0.000000 13 H 2.678596 3.100924 0.000000 14 H 2.725482 2.431730 1.802110 0.000000 15 H 4.404953 3.322554 3.024910 2.424658 0.000000 16 H 4.382150 3.843026 2.434070 3.024670 1.802092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4802109 3.7303140 2.4041207 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2126225229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000108 0.000001 0.000232 Rot= 1.000000 0.000001 0.000074 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612520585 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0028 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700417. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 6.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 6.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 4.33D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036048348 -0.008259109 -0.007064379 2 6 0.002975463 -0.009397513 -0.005578223 3 6 0.002974843 0.009412653 -0.005578278 4 6 -0.036084428 0.008200864 -0.007123850 5 6 0.033201689 -0.017742176 0.011996376 6 6 0.033186199 0.017779298 0.011958281 7 1 0.002387378 0.001068757 0.001014200 8 1 -0.000729109 -0.000494639 -0.000134830 9 1 0.001510943 0.000056091 0.001154777 10 1 0.001518607 -0.000051786 0.001159761 11 1 -0.000730207 0.000493915 -0.000135354 12 1 0.002376595 -0.001057979 0.001009290 13 1 -0.001634022 0.000559862 -0.000158844 14 1 -0.001641171 0.000720972 -0.001175891 15 1 -0.001631336 -0.000716336 -0.001178326 16 1 -0.001633095 -0.000572872 -0.000164710 ------------------------------------------------------------------- Cartesian Forces: Max 0.036084428 RMS 0.011416113 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 = 0.000009364 at pt 18 Maximum DWI gradient std dev = 0.008554444 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 0.79379 # 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 0.327837 1.395827 0.482753 2 6 0 1.271120 0.677888 -0.297156 3 6 0 1.272425 -0.675668 -0.296988 4 6 0 0.330582 -1.395249 0.483082 5 6 0 -1.490383 -0.722394 -0.203459 6 6 0 -1.492060 0.719785 -0.202422 7 1 0 0.148900 1.064801 1.490042 8 1 0 0.308023 2.467445 0.381581 9 1 0 1.832852 1.208610 -1.043369 10 1 0 1.835132 -1.205495 -1.043106 11 1 0 0.312761 -2.466921 0.382140 12 1 0 0.150697 -1.064254 1.490207 13 1 0 -1.490783 -1.214658 -1.158201 14 1 0 -2.107245 -1.211193 0.530957 15 1 0 -2.109485 1.205953 0.533278 16 1 0 -1.494643 1.213462 -1.156436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418970 0.000000 3 C 2.406519 1.353556 0.000000 4 C 2.791077 2.406508 1.418934 0.000000 5 C 2.874661 3.097655 2.764786 2.059123 0.000000 6 C 2.058767 2.765121 3.098162 2.874945 1.442181 7 H 1.075280 2.145496 2.735875 2.664362 2.957916 8 H 1.076566 2.142605 3.357036 3.864094 3.708317 9 H 2.151550 1.074264 2.102776 3.371491 3.934224 10 H 3.371508 2.102780 1.074267 2.151495 3.463733 11 H 3.864088 3.357040 2.142605 1.076563 2.576360 12 H 2.664271 2.735886 2.145539 1.075276 2.382964 13 H 3.579768 3.457056 2.944065 2.458413 1.074176 14 H 3.567702 3.958250 3.520575 2.445234 1.076480 15 H 2.445229 3.520932 3.958176 3.566889 2.155131 16 H 2.457973 2.945275 3.458920 3.581178 2.157712 6 7 8 9 10 6 C 0.000000 7 H 2.382482 0.000000 8 H 2.575980 1.794830 0.000000 9 H 3.464272 3.045414 2.437263 0.000000 10 H 3.934929 3.796638 4.225197 2.414107 0.000000 11 H 3.708664 3.705045 4.934369 4.225196 2.437239 12 H 2.957438 2.129056 3.704957 3.796652 3.045480 13 H 2.157680 3.859752 4.377730 4.114847 3.327919 14 H 2.155220 3.345173 4.403205 4.884497 4.245002 15 H 1.076488 2.456751 2.731066 4.245921 4.884678 16 H 1.074181 3.118842 2.680966 3.329418 4.117232 11 12 13 14 15 11 H 0.000000 12 H 1.794869 0.000000 13 H 2.682086 3.119478 0.000000 14 H 2.730463 2.457652 1.798135 0.000000 15 H 4.402286 3.343348 3.017159 2.417148 0.000000 16 H 4.379400 3.860032 2.428123 3.016873 1.798115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4900532 3.7659659 2.4195042 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4375636323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000025 0.000001 0.000224 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724214. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619620383 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700565. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-02 9.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 5.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 4.25D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045669562 -0.010460319 -0.009380568 2 6 0.003229953 -0.010431088 -0.006995638 3 6 0.003229850 0.010447036 -0.006995611 4 6 -0.045710054 0.010385942 -0.009442061 5 6 0.042234066 -0.022064628 0.015498465 6 6 0.042214757 0.022117057 0.015455504 7 1 0.002805986 0.001324364 0.001108781 8 1 -0.001042581 -0.000647855 -0.000270566 9 1 0.002048341 0.000156245 0.001604977 10 1 0.002054921 -0.000150411 0.001608496 11 1 -0.001044438 0.000646679 -0.000271739 12 1 0.002798150 -0.001313863 0.001104512 13 1 -0.001732979 0.000735874 -0.000111945 14 1 -0.001847081 0.000927314 -0.001397381 15 1 -0.001833892 -0.000921828 -0.001397524 16 1 -0.001735437 -0.000750520 -0.000117702 ------------------------------------------------------------------- Cartesian Forces: Max 0.045710054 RMS 0.014422993 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 = 0.000012304 at pt 28 Maximum DWI gradient std dev = 0.006105827 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 1.05838 # 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 0.309892 1.391724 0.478898 2 6 0 1.272262 0.674003 -0.299872 3 6 0 1.273567 -0.671777 -0.299704 4 6 0 0.312622 -1.391175 0.479204 5 6 0 -1.473690 -0.730897 -0.197299 6 6 0 -1.475375 0.728310 -0.196278 7 1 0 0.161328 1.070622 1.495598 8 1 0 0.302759 2.464437 0.380047 9 1 0 1.842789 1.209662 -1.035646 10 1 0 1.845097 -1.206519 -1.035370 11 1 0 0.307487 -2.463919 0.380599 12 1 0 0.163094 -1.070030 1.495745 13 1 0 -1.498061 -1.211403 -1.158942 14 1 0 -2.115647 -1.207146 0.525100 15 1 0 -2.117824 1.201929 0.527421 16 1 0 -1.501937 1.210144 -1.157204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431000 0.000000 3 C 2.406850 1.345781 0.000000 4 C 2.782900 2.406829 1.430960 0.000000 5 C 2.853757 3.086182 2.749801 2.021023 0.000000 6 C 2.020683 2.750126 3.086685 2.854019 1.459208 7 H 1.076502 2.148300 2.737908 2.667656 2.963892 8 H 1.077282 2.146598 3.352666 3.856899 3.701251 9 H 2.162582 1.074148 2.098913 3.376468 3.932891 10 H 3.376496 2.098918 1.074150 2.162525 3.455854 11 H 3.856896 3.352668 2.146601 1.077279 2.551456 12 H 2.667538 2.737909 2.148346 1.076497 2.379175 13 H 3.567560 3.459400 2.951510 2.448349 1.075284 14 H 3.555207 3.961972 3.528979 2.435664 1.077396 15 H 2.435607 3.529278 3.961874 3.554374 2.162393 16 H 2.447963 2.952735 3.461265 3.568937 2.165608 6 7 8 9 10 6 C 0.000000 7 H 2.378743 0.000000 8 H 2.551088 1.790859 0.000000 9 H 3.456364 3.042012 2.439332 0.000000 10 H 3.933595 3.798190 4.225888 2.416182 0.000000 11 H 3.701582 3.709119 4.928358 4.225884 2.439317 12 H 2.963368 2.140653 3.709009 3.798198 3.042089 13 H 2.165577 3.873989 4.373013 4.127716 3.345445 14 H 2.162481 3.363734 4.398892 4.893475 4.257060 15 H 1.077403 2.479746 2.734020 4.257898 4.893637 16 H 1.075290 3.134210 2.682036 3.346934 4.130101 11 12 13 14 15 11 H 0.000000 12 H 1.790901 0.000000 13 H 2.683093 3.134770 0.000000 14 H 2.733484 2.480648 1.793718 0.000000 15 H 4.397969 3.361850 3.008671 2.409077 0.000000 16 H 4.374654 3.874230 2.421551 3.008335 1.793696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5004778 3.8034783 2.4351255 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7050800757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000060 0.000001 0.000221 Rot= 1.000000 0.000000 0.000109 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628094881 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700489. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 9.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 8.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 7.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 4.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.56D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052429995 -0.012184659 -0.011442648 2 6 0.002839442 -0.010128636 -0.007840572 3 6 0.002841211 0.010144040 -0.007840422 4 6 -0.052474959 0.012099259 -0.011505929 5 6 0.048891953 -0.024514906 0.018240067 6 6 0.048869174 0.024578012 0.018193076 7 1 0.002885148 0.001469129 0.000977400 8 1 -0.001417653 -0.000795520 -0.000466127 9 1 0.002478641 0.000283807 0.002033250 10 1 0.002484491 -0.000276720 0.002035774 11 1 -0.001420223 0.000793776 -0.000467826 12 1 0.002879384 -0.001459214 0.000974035 13 1 -0.001495754 0.000881914 0.000038404 14 1 -0.001723012 0.001086956 -0.001481077 15 1 -0.001708044 -0.001080399 -0.001479914 16 1 -0.001499804 -0.000896842 0.000032510 ------------------------------------------------------------------- Cartesian Forces: Max 0.052474959 RMS 0.016533185 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 = 0.000012062 at pt 19 Maximum DWI gradient std dev = 0.004692604 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 = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 1.32297 # 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 0.291875 1.387512 0.474779 2 6 0 1.273070 0.670764 -0.302517 3 6 0 1.274376 -0.668533 -0.302349 4 6 0 0.294589 -1.386992 0.475065 5 6 0 -1.456764 -0.739111 -0.190946 6 6 0 -1.458456 0.736545 -0.189941 7 1 0 0.172311 1.076287 1.499663 8 1 0 0.296426 2.461147 0.377799 9 1 0 1.853238 1.211144 -1.027047 10 1 0 1.855568 -1.207971 -1.026763 11 1 0 0.301143 -2.460638 0.378344 12 1 0 0.174057 -1.075659 1.499797 13 1 0 -1.503162 -1.207930 -1.158809 14 1 0 -2.122165 -1.202934 0.519679 15 1 0 -2.124280 1.197742 0.522005 16 1 0 -1.507055 1.206614 -1.157096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442450 0.000000 3 C 2.407604 1.339297 0.000000 4 C 2.774506 2.407575 1.442407 0.000000 5 C 2.832570 3.074441 2.734322 1.982564 0.000000 6 C 1.982239 2.734636 3.074939 2.832810 1.475657 7 H 1.077750 2.150343 2.739744 2.670674 2.967779 8 H 1.078016 2.149916 3.348714 3.849369 3.693074 9 H 2.173578 1.074034 2.096057 3.381721 3.931751 10 H 3.381759 2.096063 1.074036 2.173521 3.448183 11 H 3.849369 3.348714 2.149922 1.078013 2.525467 12 H 2.670534 2.739737 2.150392 1.077744 2.373068 13 H 3.553461 3.459796 2.956212 2.435881 1.076431 14 H 3.541188 3.964135 3.535223 2.424163 1.078368 15 H 2.424057 3.535468 3.964014 3.540337 2.169165 16 H 2.435548 2.957455 3.461666 3.554809 2.172975 6 7 8 9 10 6 C 0.000000 7 H 2.372675 0.000000 8 H 2.525112 1.786567 0.000000 9 H 3.448668 3.037757 2.441264 0.000000 10 H 3.932451 3.799213 4.226837 2.419116 0.000000 11 H 3.693388 3.712653 4.921787 4.226831 2.441258 12 H 2.967220 2.151946 3.712526 3.799218 3.037844 13 H 2.172944 3.884885 4.365983 4.139408 3.361325 14 H 2.169251 3.379324 4.392630 4.901424 4.267771 15 H 1.078375 2.498979 2.734375 4.268536 4.901565 16 H 1.076436 3.145731 2.679982 3.362812 4.141793 11 12 13 14 15 11 H 0.000000 12 H 1.786610 0.000000 13 H 2.680976 3.146227 0.000000 14 H 2.733901 2.499893 1.788997 0.000000 15 H 4.391703 3.377393 2.999697 2.400678 0.000000 16 H 4.367596 3.885098 2.414547 2.999309 1.788974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5118973 3.8434205 2.4512234 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0279698501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000145 0.000001 0.000222 Rot= 1.000000 0.000000 0.000132 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724158. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.637457060 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700489. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 8.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-12 2.87D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056428872 -0.013407778 -0.013206342 2 6 0.001928484 -0.008952453 -0.008166853 3 6 0.001932822 0.008966312 -0.008166506 4 6 -0.056478422 0.013316460 -0.013270397 5 6 0.053252210 -0.025208345 0.020196910 6 6 0.053227337 0.025277996 0.020146452 7 1 0.002665488 0.001503699 0.000696530 8 1 -0.001830618 -0.000923410 -0.000698781 9 1 0.002778955 0.000421545 0.002419900 10 1 0.002784298 -0.000413544 0.002421706 11 1 -0.001833808 0.000921015 -0.000700936 12 1 0.002661343 -0.001494924 0.000693888 13 1 -0.000997792 0.000976658 0.000247827 14 1 -0.001337216 0.001176384 -0.001428487 15 1 -0.001321891 -0.001168684 -0.001426730 16 1 -0.001002320 -0.000990931 0.000241819 ------------------------------------------------------------------- Cartesian Forces: Max 0.056478422 RMS 0.017801690 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 = 0.000010643 at pt 67 Maximum DWI gradient std dev = 0.003850068 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 1.58754 # 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 0.273845 1.383189 0.470360 2 6 0 1.273490 0.668138 -0.305070 3 6 0 1.274798 -0.665903 -0.304902 4 6 0 0.276542 -1.382698 0.470626 5 6 0 -1.439600 -0.746922 -0.184398 6 6 0 -1.441300 0.744379 -0.183408 7 1 0 0.181535 1.081673 1.502229 8 1 0 0.288830 2.457577 0.374755 9 1 0 1.864081 1.213067 -1.017514 10 1 0 1.866431 -1.209863 -1.017225 11 1 0 0.293534 -2.457078 0.375291 12 1 0 0.183268 -1.081015 1.502353 13 1 0 -1.505824 -1.204334 -1.157794 14 1 0 -2.126542 -1.198688 0.514881 15 1 0 -2.128600 1.193524 0.517213 16 1 0 -1.509735 1.202968 -1.156105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453231 0.000000 3 C 2.408675 1.334041 0.000000 4 C 2.765888 2.408638 1.453187 0.000000 5 C 2.811045 3.062321 2.718279 1.943813 0.000000 6 C 1.943505 2.718584 3.062816 2.811264 1.491303 7 H 1.078975 2.151675 2.741344 2.673267 2.969267 8 H 1.078738 2.152629 3.345175 3.841491 3.683604 9 H 2.184390 1.073929 2.094183 3.387158 3.930642 10 H 3.387205 2.094190 1.073930 2.184334 3.440603 11 H 3.841493 3.345172 2.152637 1.078735 2.498327 12 H 2.673109 2.741331 2.151726 1.078969 2.364412 13 H 3.537425 3.458016 2.957903 2.420825 1.077549 14 H 3.525610 3.964540 3.539070 2.410525 1.079339 15 H 2.410375 3.539266 3.964399 3.524742 2.175388 16 H 2.420542 2.959163 3.459892 3.538744 2.179726 6 7 8 9 10 6 C 0.000000 7 H 2.364050 0.000000 8 H 2.497988 1.782083 0.000000 9 H 3.441067 3.032710 2.443079 0.000000 10 H 3.931335 3.799692 4.228067 2.422932 0.000000 11 H 3.683901 3.715547 4.914657 4.228059 2.443081 12 H 2.968682 2.162688 3.715407 3.799694 3.032806 13 H 2.179696 3.892137 4.356499 4.149671 3.375188 14 H 2.175471 3.391478 4.384282 4.908143 4.276833 15 H 1.079344 2.513860 2.731683 4.277531 4.908263 16 H 1.077555 3.153069 2.674399 3.376677 4.152052 11 12 13 14 15 11 H 0.000000 12 H 1.782127 0.000000 13 H 2.675333 3.153509 0.000000 14 H 2.731263 2.514790 1.784143 0.000000 15 H 4.383352 3.389508 2.990523 2.392214 0.000000 16 H 4.358083 3.892330 2.407306 2.990083 1.784118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5245997 3.8861759 2.4679595 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4153016849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000225 0.000001 0.000231 Rot= 1.000000 0.000000 0.000156 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647289888 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700527. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 8.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 8.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-10 4.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.57D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058054727 -0.014134718 -0.014630412 2 6 0.000682534 -0.007382125 -0.008092852 3 6 0.000689274 0.007393843 -0.008092320 4 6 -0.058108601 0.014041795 -0.014694109 5 6 0.055604992 -0.024495101 0.021419443 6 6 0.055579347 0.024567855 0.021366335 7 1 0.002233276 0.001450381 0.000347865 8 1 -0.002244111 -0.001019683 -0.000941236 9 1 0.002949029 0.000552053 0.002753867 10 1 0.002953981 -0.000543487 0.002755149 11 1 -0.002247821 0.001016622 -0.000943811 12 1 0.002230346 -0.001443156 0.000345709 13 1 -0.000349167 0.001017199 0.000471298 14 1 -0.000789723 0.001190926 -0.001265926 15 1 -0.000775169 -0.001182238 -0.001264179 16 1 -0.000353460 -0.001030166 0.000465181 ------------------------------------------------------------------- Cartesian Forces: Max 0.058108601 RMS 0.018363462 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 = 0.000008969 at pt 45 Maximum DWI gradient std dev = 0.003243488 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 1.85211 # 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 0.255873 1.378770 0.465623 2 6 0 1.273486 0.666060 -0.307515 3 6 0 1.274795 -0.663822 -0.307346 4 6 0 0.258554 -1.378308 0.465869 5 6 0 -1.422218 -0.754240 -0.177666 6 6 0 -1.423926 0.751719 -0.176694 7 1 0 0.188800 1.086700 1.503361 8 1 0 0.279870 2.453758 0.370874 9 1 0 1.875191 1.215417 -1.007000 10 1 0 1.877559 -1.212181 -1.006707 11 1 0 0.284560 -2.453271 0.371399 12 1 0 0.190523 -1.086018 1.503477 13 1 0 -1.505932 -1.200698 -1.155942 14 1 0 -2.128644 -1.194539 0.510853 15 1 0 -2.130650 1.189407 0.513190 16 1 0 -1.509859 1.199288 -1.154276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463295 0.000000 3 C 2.409951 1.329883 0.000000 4 C 2.757079 2.409906 1.463250 0.000000 5 C 2.789183 3.049742 2.701643 1.904887 0.000000 6 C 1.904597 2.701941 3.050234 2.789380 1.505960 7 H 1.080141 2.152382 2.742694 2.675354 2.968213 8 H 1.079423 2.154843 3.342030 3.833303 3.672772 9 H 2.194879 1.073836 2.093211 3.392679 3.929409 10 H 3.392734 2.093219 1.073837 2.194825 3.433008 11 H 3.833307 3.342024 2.154852 1.079420 2.470076 12 H 2.675180 2.742677 2.152435 1.080135 2.353137 13 H 3.519529 3.453951 2.956484 2.403170 1.078590 14 H 3.508545 3.963084 3.540411 2.394683 1.080259 15 H 2.394496 3.540563 3.962928 3.507662 2.181037 16 H 2.402934 2.957760 3.455831 3.520817 2.185799 6 7 8 9 10 6 C 0.000000 7 H 2.352803 0.000000 8 H 2.469755 1.777546 0.000000 9 H 3.433453 3.026945 2.444806 0.000000 10 H 3.930093 3.799631 4.229592 2.427600 0.000000 11 H 3.673050 3.717782 4.907032 4.229583 2.444816 12 H 2.967609 2.172718 3.717632 3.799632 3.027050 13 H 2.185769 3.895664 4.344572 4.158340 3.386800 14 H 2.181117 3.399951 4.373855 4.913498 4.284035 15 H 1.080263 2.524051 2.725701 4.284672 4.913599 16 H 1.078596 3.156129 2.665128 3.388291 4.160716 11 12 13 14 15 11 H 0.000000 12 H 1.777590 0.000000 13 H 2.666003 3.156520 0.000000 14 H 2.725327 2.524998 1.779329 0.000000 15 H 4.372923 3.397951 2.981422 2.383949 0.000000 16 H 4.346127 3.895841 2.399990 2.980932 1.779304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5387669 3.9319702 2.4854324 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8728697234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000298 0.000001 0.000246 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657263042 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700527. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 7.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 8.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.71D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057741157 -0.014390215 -0.015678057 2 6 -0.000723624 -0.005768054 -0.007735059 3 6 -0.000715255 0.005777393 -0.007734424 4 6 -0.057798732 0.014299092 -0.015740330 5 6 0.056269744 -0.022759222 0.021976487 6 6 0.056244349 0.022832317 0.021921742 7 1 0.001684351 0.001339697 -0.000003202 8 1 -0.002618759 -0.001077577 -0.001169212 9 1 0.003000274 0.000660853 0.003028081 10 1 0.003004870 -0.000652049 0.003028990 11 1 -0.002622886 0.001073908 -0.001172183 12 1 0.001682249 -0.001334220 -0.000005078 13 1 0.000341161 0.001013235 0.000674406 14 1 -0.000178554 0.001140038 -0.001030799 15 1 -0.000165569 -0.001130666 -0.001029542 16 1 0.000337540 -0.001024532 0.000668178 ------------------------------------------------------------------- Cartesian Forces: Max 0.057798732 RMS 0.018355828 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= -0.0034079045 Current lowest Hessian eigenvalue = 0.0001278193 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007408 at pt 67 Maximum DWI gradient std dev = 0.002749250 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 2.11667 # 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 0.238037 1.374284 0.460568 2 6 0 1.273030 0.664450 -0.309842 3 6 0 1.274343 -0.662210 -0.309674 4 6 0 0.240699 -1.373850 0.460796 5 6 0 -1.404651 -0.760989 -0.170775 6 6 0 -1.406367 0.758491 -0.169819 7 1 0 0.194025 1.091337 1.503184 8 1 0 0.269528 2.449742 0.366148 9 1 0 1.886447 1.218155 -0.995468 10 1 0 1.888831 -1.214886 -0.995172 11 1 0 0.274202 -2.449269 0.366662 12 1 0 0.195741 -1.090637 1.503294 13 1 0 -1.503516 -1.197071 -1.153333 14 1 0 -2.128453 -1.190597 0.507692 15 1 0 -2.130413 1.185500 0.510032 16 1 0 -1.507455 1.195623 -1.151691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472619 0.000000 3 C 2.411329 1.326660 0.000000 4 C 2.748136 2.411277 1.472574 0.000000 5 C 2.767022 3.036641 2.684410 1.865920 0.000000 6 C 1.865652 2.684701 3.037129 2.767198 1.519481 7 H 1.081223 2.152568 2.743805 2.676920 2.964627 8 H 1.080053 2.156675 3.339256 3.824872 3.660594 9 H 2.204920 1.073756 2.093026 3.398188 3.927907 10 H 3.398250 2.093034 1.073758 2.204869 3.425299 11 H 3.824877 3.339246 2.156686 1.080051 2.440835 12 H 2.676734 2.743783 2.152623 1.081219 2.339322 13 H 3.499936 3.447600 2.952005 2.383054 1.079520 14 H 3.490145 3.959754 3.539251 2.376691 1.081097 15 H 2.376477 3.539366 3.959584 3.489251 2.186103 16 H 2.382865 2.953295 3.449483 3.501193 2.191140 6 7 8 9 10 6 C 0.000000 7 H 2.339013 0.000000 8 H 2.440535 1.773081 0.000000 9 H 3.425728 3.020536 2.446473 0.000000 10 H 3.928582 3.799055 4.231410 2.433043 0.000000 11 H 3.660854 3.719409 4.899013 4.231399 2.446491 12 H 2.964006 2.181975 3.719251 3.799056 3.020650 13 H 2.191110 3.895579 4.330329 4.165343 3.396078 14 H 2.186178 3.404722 4.361469 4.917418 4.289261 15 H 1.081100 2.529472 2.716381 4.289844 4.917501 16 H 1.079526 3.155039 2.652229 3.397570 4.167711 11 12 13 14 15 11 H 0.000000 12 H 1.773124 0.000000 13 H 2.653048 3.155387 0.000000 14 H 2.716044 2.530433 1.774709 0.000000 15 H 4.360536 3.402699 2.972613 2.376099 0.000000 16 H 4.331851 3.895742 2.392698 2.972076 1.774684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5544963 3.9809078 2.5036925 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4037862343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000361 0.000001 0.000269 Rot= 1.000000 0.000000 0.000209 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.667118213 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700527. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 7.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 8.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 6.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.33D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 2.77D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055860801 -0.014206898 -0.016315972 2 6 -0.002149631 -0.004311089 -0.007184877 3 6 -0.002140685 0.004318086 -0.007184248 4 6 -0.055921164 0.014120209 -0.016375873 5 6 0.055512739 -0.020334154 0.021930252 6 6 0.055488326 0.020405360 0.021874978 7 1 0.001104635 0.001201730 -0.000312985 8 1 -0.002920067 -0.001095053 -0.001364510 9 1 0.002948927 0.000737723 0.003236855 10 1 0.002953145 -0.000728971 0.003237505 11 1 -0.002924503 0.001090897 -0.001367844 12 1 0.001103011 -0.001198004 -0.000314729 13 1 0.000983304 0.000980438 0.000835411 14 1 0.000415615 0.001041489 -0.000761736 15 1 0.000426540 -0.001031805 -0.000761314 16 1 0.000980609 -0.000989958 0.000829087 ------------------------------------------------------------------- Cartesian Forces: Max 0.055921164 RMS 0.017888476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006221 at pt 67 Maximum DWI gradient std dev = 0.002362508 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 2.38123 # 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 0.220411 1.369768 0.455208 2 6 0 1.272105 0.663224 -0.312047 3 6 0 1.273421 -0.660982 -0.311879 4 6 0 0.223053 -1.369361 0.455416 5 6 0 -1.386931 -0.767112 -0.163752 6 6 0 -1.388655 0.764637 -0.162814 7 1 0 0.197244 1.095608 1.501859 8 1 0 0.257849 2.445586 0.360586 9 1 0 1.897741 1.221226 -0.982883 10 1 0 1.900141 -1.217924 -0.982585 11 1 0 0.262506 -2.445131 0.361086 12 1 0 0.198953 -1.094897 1.501962 13 1 0 -1.498724 -1.193459 -1.150072 14 1 0 -2.126049 -1.186935 0.505437 15 1 0 -2.127970 1.181873 0.507776 16 1 0 -1.502672 1.191978 -1.148456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481197 0.000000 3 C 2.412715 1.324206 0.000000 4 C 2.739131 2.412657 1.481153 0.000000 5 C 2.744616 3.022966 2.666585 1.827053 0.000000 6 C 1.826808 2.666871 3.023451 2.744770 1.531751 7 H 1.082210 2.152333 2.744705 2.678018 2.958647 8 H 1.080620 2.158232 3.336819 3.816285 3.647144 9 H 2.214408 1.073688 2.093497 3.403590 3.926007 10 H 3.403658 2.093505 1.073689 2.214363 3.417390 11 H 3.816292 3.336805 2.158244 1.080618 2.410776 12 H 2.677822 2.744681 2.152389 1.082206 2.323160 13 H 3.478862 3.439048 2.944637 2.360731 1.080323 14 H 3.470609 3.954595 3.535679 2.356706 1.081832 15 H 2.356473 3.535764 3.954417 3.469705 2.190578 16 H 2.360585 2.945938 3.440932 3.480085 2.195694 6 7 8 9 10 6 C 0.000000 7 H 2.322875 0.000000 8 H 2.410500 1.768790 0.000000 9 H 3.417804 3.013538 2.448104 0.000000 10 H 3.926671 3.797992 4.233501 2.439151 0.000000 11 H 3.647384 3.720545 4.890719 4.233488 2.448129 12 H 2.958014 2.190506 3.720381 3.797994 3.013660 13 H 2.195663 3.892155 4.313964 4.170687 3.403076 14 H 2.190649 3.405958 4.347317 4.919880 4.292479 15 H 1.081834 2.530269 2.703844 4.293014 4.919947 16 H 1.080328 3.150106 2.635939 3.404567 4.173041 11 12 13 14 15 11 H 0.000000 12 H 1.768832 0.000000 13 H 2.636704 3.150414 0.000000 14 H 2.703532 2.531239 1.770393 0.000000 15 H 4.346384 3.403919 2.964223 2.368810 0.000000 16 H 4.315452 3.892305 2.385441 2.963644 1.770369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718222 4.0330143 2.5227582 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0091796135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000414 0.000001 0.000297 Rot= 1.000000 0.000000 0.000235 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676645489 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700667. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 6.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-07 7.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 3.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052693055 -0.013614450 -0.016513135 2 6 -0.003489806 -0.003095801 -0.006506470 3 6 -0.003481360 0.003100677 -0.006505944 4 6 -0.052755043 0.013534247 -0.016569823 5 6 0.053520004 -0.017479511 0.021327806 6 6 0.053497124 0.017546962 0.021273144 7 1 0.000561802 0.001061514 -0.000556936 8 1 -0.003121429 -0.001073145 -0.001515322 9 1 0.002812090 0.000776639 0.003374815 10 1 0.002815872 -0.000768192 0.003375292 11 1 -0.003126051 0.001068667 -0.001518970 12 1 0.000560370 -0.001059396 -0.000558627 13 1 0.001512665 0.000934894 0.000943085 14 1 0.000933570 0.000915963 -0.000492503 15 1 0.000942212 -0.000906344 -0.000493121 16 1 0.001511036 -0.000942726 0.000936710 ------------------------------------------------------------------- Cartesian Forces: Max 0.053520004 RMS 0.017037030 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 = 0.000005439 at pt 33 Maximum DWI gradient std dev = 0.002084382 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 2.64580 # 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 0.203062 1.365264 0.449558 2 6 0 1.270692 0.662304 -0.314128 3 6 0 1.272010 -0.660060 -0.313959 4 6 0 0.205683 -1.364883 0.449748 5 6 0 -1.369086 -0.772563 -0.156627 6 6 0 -1.370817 0.770110 -0.155707 7 1 0 0.198589 1.099593 1.499558 8 1 0 0.244922 2.441354 0.354193 9 1 0 1.908994 1.224565 -0.969195 10 1 0 1.911408 -1.221228 -0.968894 11 1 0 0.249559 -2.440917 0.354678 12 1 0 0.200293 -1.098876 1.499654 13 1 0 -1.491791 -1.189820 -1.146269 14 1 0 -2.121582 -1.183578 0.504078 15 1 0 -2.123472 1.178554 0.506412 16 1 0 -1.495744 1.188310 -1.144679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489028 0.000000 3 C 2.414031 1.322365 0.000000 4 C 2.730148 2.413967 1.488985 0.000000 5 C 2.722024 3.008667 2.648169 1.788416 0.000000 6 C 1.788198 2.648451 3.009148 2.722155 1.542675 7 H 1.083097 2.151762 2.745442 2.678767 2.950511 8 H 1.081118 2.159601 3.334682 3.807638 3.632522 9 H 2.223254 1.073629 2.094491 3.408798 3.923594 10 H 3.408870 2.094500 1.073629 2.223214 3.409211 11 H 3.807647 3.334665 2.159613 1.081116 2.380094 12 H 2.678562 2.745417 2.151820 1.083094 2.304929 13 H 3.456536 3.428430 2.934618 2.336522 1.080996 14 H 3.450150 3.947691 3.529833 2.334949 1.082457 15 H 2.334707 3.529894 3.947507 3.449239 2.194442 16 H 2.336418 2.935927 3.430311 3.457723 2.199389 6 7 8 9 10 6 C 0.000000 7 H 2.304669 0.000000 8 H 2.379845 1.764746 0.000000 9 H 3.409611 3.005967 2.449707 0.000000 10 H 3.924246 3.796474 4.235829 2.445794 0.000000 11 H 3.632741 3.721364 4.882273 4.235813 2.449740 12 H 2.949868 2.198469 3.721196 3.796478 3.006097 13 H 2.199358 3.885768 4.295693 4.174439 3.407963 14 H 2.194507 3.403975 4.331620 4.920896 4.293725 15 H 1.082459 2.526765 2.688331 4.294218 4.920950 16 H 1.081001 3.141755 2.616611 3.409450 4.176777 11 12 13 14 15 11 H 0.000000 12 H 1.764786 0.000000 13 H 2.617324 3.142026 0.000000 14 H 2.688035 2.527736 1.766443 0.000000 15 H 4.330689 3.401926 2.956276 2.362134 0.000000 16 H 4.297143 3.885905 2.378134 2.955660 1.766420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907356 4.0882824 2.5426317 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6889582865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000457 0.000001 0.000329 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685661211 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 6.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 9.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 8.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 3.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048424119 -0.012632007 -0.016239663 2 6 -0.004664488 -0.002133901 -0.005741544 3 6 -0.004657488 0.002136997 -0.005741189 4 6 -0.048486308 0.012559937 -0.016292358 5 6 0.050395478 -0.014384268 0.020199624 6 6 0.050374643 0.014446316 0.020146735 7 1 0.000103658 0.000937356 -0.000724400 8 1 -0.003204347 -0.001014135 -0.001615129 9 1 0.002605468 0.000774853 0.003436204 10 1 0.002608733 -0.000766927 0.003436571 11 1 -0.003209012 0.001009531 -0.001619016 12 1 0.000102218 -0.000936603 -0.000726061 13 1 0.001889100 0.000889215 0.000993277 14 1 0.001335751 0.000782861 -0.000249124 15 1 0.001342106 -0.000773650 -0.000250855 16 1 0.001888605 -0.000895575 0.000986928 ------------------------------------------------------------------- Cartesian Forces: Max 0.050395478 RMS 0.015845814 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 = 0.000005105 at pt 29 Maximum DWI gradient std dev = 0.001924211 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 2.91038 # 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 0.186052 1.360822 0.443640 2 6 0 1.268765 0.661622 -0.316081 3 6 0 1.270085 -0.659378 -0.315912 4 6 0 0.188650 -1.360466 0.443811 5 6 0 -1.351136 -0.777295 -0.149427 6 6 0 -1.352875 0.774865 -0.148527 7 1 0 0.198266 1.103428 1.496452 8 1 0 0.230849 2.437106 0.346951 9 1 0 1.920162 1.228102 -0.954315 10 1 0 1.922590 -1.224732 -0.954013 11 1 0 0.235466 -2.436689 0.347418 12 1 0 0.199963 -1.102710 1.496541 13 1 0 -1.482994 -1.186060 -1.142030 14 1 0 -2.115239 -1.180503 0.503564 15 1 0 -2.117106 1.175517 0.505888 16 1 0 -1.486947 1.184525 -1.140468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496103 0.000000 3 C 2.415213 1.321001 0.000000 4 C 2.721290 2.415145 1.496063 0.000000 5 C 2.699300 2.993683 2.629148 1.750132 0.000000 6 C 1.749944 2.629428 2.994159 2.699408 1.552161 7 H 1.083888 2.150915 2.746078 2.679351 2.940524 8 H 1.081546 2.160839 3.332809 3.799042 3.616828 9 H 2.231374 1.073573 2.095886 3.413733 3.920568 10 H 3.413809 2.095895 1.073574 2.231341 3.400712 11 H 3.799052 3.332787 2.160852 1.081545 2.348989 12 H 2.679139 2.746053 2.150975 1.083885 2.284954 13 H 3.433173 3.415889 2.922209 2.310780 1.081543 14 H 3.428975 3.939128 3.521865 2.311680 1.082972 15 H 2.311439 3.521909 3.938941 3.428058 2.197641 16 H 2.310716 2.923523 3.417762 3.434320 2.202124 6 7 8 9 10 6 C 0.000000 7 H 2.284720 0.000000 8 H 2.348771 1.760998 0.000000 9 H 3.401101 2.997787 2.451278 0.000000 10 H 3.921207 3.794522 4.238343 2.452835 0.000000 11 H 3.617024 3.722108 4.873797 4.238326 2.451317 12 H 2.939871 2.206138 3.721936 3.794531 2.997924 13 H 2.202091 3.876851 4.275705 4.176708 3.410989 14 H 2.197700 3.399188 4.314598 4.920493 4.293082 15 H 1.082973 2.519397 2.670160 4.293540 4.920534 16 H 1.081548 3.130474 2.594647 3.412469 4.179023 11 12 13 14 15 11 H 0.000000 12 H 1.761035 0.000000 13 H 2.595310 3.130711 0.000000 14 H 2.669869 2.520361 1.762879 0.000000 15 H 4.313669 3.397134 2.948691 2.356023 0.000000 16 H 4.277114 3.876974 2.370589 2.948042 1.762858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6111988 4.1467187 2.5633126 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4425738841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000491 0.000001 0.000365 Rot= 1.000000 0.000000 0.000287 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.693991036 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 6.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-10 4.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 3.92D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043160095 -0.011264320 -0.015465995 2 6 -0.005608485 -0.001399670 -0.004914972 3 6 -0.005603661 0.001401403 -0.004914816 4 6 -0.043220737 0.011201758 -0.015513905 5 6 0.046169356 -0.011180910 0.018560867 6 6 0.046151206 0.011236015 0.018510958 7 1 -0.000239781 0.000840982 -0.000813284 8 1 -0.003156880 -0.000920190 -0.001660977 9 1 0.002342069 0.000731522 0.003413975 10 1 0.002344728 -0.000724301 0.003414274 11 1 -0.003161415 0.000915667 -0.001665001 12 1 -0.000241336 -0.000841296 -0.000814892 13 1 0.002092322 0.000850334 0.000985837 14 1 0.001597750 0.000657571 -0.000049448 15 1 0.001601984 -0.000649061 -0.000052245 16 1 0.002092975 -0.000855506 0.000979625 ------------------------------------------------------------------- Cartesian Forces: Max 0.046169356 RMS 0.014333554 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 = 0.000005071 at pt 29 Maximum DWI gradient std dev = 0.001901527 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.17495 # 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 0.169450 1.356512 0.437469 2 6 0 1.266279 0.661124 -0.317905 3 6 0 1.267601 -0.658880 -0.317736 4 6 0 0.172023 -1.356180 0.437621 5 6 0 -1.333093 -0.781249 -0.142177 6 6 0 -1.334839 0.778839 -0.141297 7 1 0 0.196531 1.107324 1.492699 8 1 0 0.215725 2.432912 0.338781 9 1 0 1.931249 1.231765 -0.938088 10 1 0 1.933689 -1.228361 -0.937785 11 1 0 0.220321 -2.432517 0.339228 12 1 0 0.198220 -1.106609 1.492781 13 1 0 -1.472615 -1.182034 -1.137453 14 1 0 -2.107220 -1.177636 0.503818 15 1 0 -2.109069 1.172689 0.506126 16 1 0 -1.476562 1.180476 -1.135922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502394 0.000000 3 C 2.416210 1.320005 0.000000 4 C 2.712693 2.416140 1.502359 0.000000 5 C 2.676498 2.977928 2.609483 1.712334 0.000000 6 C 1.712180 2.609763 2.978398 2.676581 1.560089 7 H 1.084591 2.149823 2.746696 2.680045 2.929040 8 H 1.081905 2.161974 3.331161 3.790633 3.600137 9 H 2.238673 1.073519 2.097571 3.418320 3.916839 10 H 3.418396 2.097580 1.073520 2.238648 3.391868 11 H 3.790644 3.331137 2.161987 1.081904 2.317657 12 H 2.679828 2.746673 2.149885 1.084589 2.263596 13 H 3.408954 3.401534 2.907646 2.283861 1.081975 14 H 3.407276 3.928965 3.511904 2.287184 1.083377 15 H 2.286953 3.511937 3.928777 3.406355 2.200070 16 H 2.283835 2.908962 3.403394 3.410058 2.203741 6 7 8 9 10 6 C 0.000000 7 H 2.263391 0.000000 8 H 2.317473 1.757578 0.000000 9 H 3.392248 2.988889 2.452788 0.000000 10 H 3.917464 3.792149 4.240984 2.460128 0.000000 11 H 3.600310 3.723108 4.865432 4.240964 2.452832 12 H 2.928377 2.213934 3.722934 3.792164 2.989034 13 H 2.203709 3.865864 4.254127 4.177614 3.412465 14 H 2.200123 3.392078 4.296437 4.918693 4.290657 15 H 1.083378 2.508663 2.649686 4.291086 4.918721 16 H 1.081978 3.116768 2.570444 3.413934 4.179901 11 12 13 14 15 11 H 0.000000 12 H 1.757613 0.000000 13 H 2.571056 3.116971 0.000000 14 H 2.649389 2.509610 1.759692 0.000000 15 H 4.295512 3.390025 2.941284 2.350327 0.000000 16 H 4.255491 3.865971 2.362514 2.940607 1.759672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6331507 4.2083897 2.5848086 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2696606432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000521 0.000001 0.000403 Rot= 1.000000 0.000000 0.000314 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.701458186 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700667. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 6.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-10 5.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 4.08D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036947483 -0.009501905 -0.014162455 2 6 -0.006257720 -0.000853580 -0.004039281 3 6 -0.006255551 0.000854421 -0.004039320 4 6 -0.037004374 0.009450012 -0.014204698 5 6 0.040810724 -0.007966293 0.016414432 6 6 0.040796182 0.008012980 0.016368807 7 1 -0.000452483 0.000778716 -0.000826014 8 1 -0.002971067 -0.000792566 -0.001651592 9 1 0.002031407 0.000646262 0.003298094 10 1 0.002033375 -0.000639905 0.003298349 11 1 -0.002975266 0.000788338 -0.001655621 12 1 -0.000454158 -0.000779769 -0.000827513 13 1 0.002115924 0.000818436 0.000922580 14 1 0.001705192 0.000550024 0.000095645 15 1 0.001707608 -0.000542456 0.000091936 16 1 0.002117689 -0.000822715 0.000916650 ------------------------------------------------------------------- Cartesian Forces: Max 0.040810724 RMS 0.012500264 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 = 0.000005258 at pt 19 Maximum DWI gradient std dev = 0.002061988 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 = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 3.43953 # 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 0.153346 1.352441 0.431051 2 6 0 1.263156 0.660767 -0.319588 3 6 0 1.264477 -0.658522 -0.319419 4 6 0 0.155894 -1.352131 0.431185 5 6 0 -1.314968 -0.784321 -0.134898 6 6 0 -1.316720 0.781932 -0.134038 7 1 0 0.193686 1.111612 1.488439 8 1 0 0.199617 2.428866 0.329490 9 1 0 1.942318 1.235470 -0.920239 10 1 0 1.944767 -1.232032 -0.919935 11 1 0 0.204191 -2.428494 0.329915 12 1 0 0.195364 -1.110905 1.488513 13 1 0 -1.460915 -1.177528 -1.132626 14 1 0 -2.097716 -1.174845 0.504753 15 1 0 -2.099555 1.169937 0.507037 16 1 0 -1.464850 1.175948 -1.131128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507830 0.000000 3 C 2.416980 1.319290 0.000000 4 C 2.704573 2.416909 1.507799 0.000000 5 C 2.653676 2.961269 2.589095 1.675199 0.000000 6 C 1.675082 2.589376 2.961731 2.653732 1.566254 7 H 1.085216 2.148485 2.747420 2.681277 2.916474 8 H 1.082195 2.163005 3.329711 3.782617 3.582485 9 H 2.245014 1.073465 2.099443 3.422476 3.912318 10 H 3.422551 2.099452 1.073465 2.244999 3.382692 11 H 3.782629 3.329684 2.163017 1.082194 2.286306 12 H 2.681056 2.747404 2.148551 1.085214 2.241255 13 H 3.384031 3.385398 2.891096 2.256116 1.082300 14 H 3.385245 3.917201 3.500027 2.261769 1.083677 15 H 2.261558 3.500055 3.917015 3.384321 2.201541 16 H 2.256128 2.892408 3.387238 3.385087 2.203995 6 7 8 9 10 6 C 0.000000 7 H 2.241081 0.000000 8 H 2.286160 1.754524 0.000000 9 H 3.383066 2.979057 2.454184 0.000000 10 H 3.912925 3.789356 4.243676 2.467503 0.000000 11 H 3.582632 3.724867 4.857362 4.243654 2.454232 12 H 2.915802 2.222517 3.724691 3.789381 2.979212 13 H 2.203963 3.853290 4.230984 4.177279 3.412753 14 H 2.201587 3.383200 4.277288 4.915495 4.286569 15 H 1.083677 2.495096 2.627284 4.286974 4.915511 16 H 1.082303 3.101130 2.544339 3.414207 4.179529 11 12 13 14 15 11 H 0.000000 12 H 1.754556 0.000000 13 H 2.544901 3.101301 0.000000 14 H 2.626971 2.496015 1.756853 0.000000 15 H 4.276368 3.381152 2.933760 2.344784 0.000000 16 H 4.232297 3.853378 2.353479 2.933062 1.756836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6564910 4.2734731 2.6071377 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1704301070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000550 0.000000 0.000443 Rot= 1.000000 0.000000 0.000343 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.707877048 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700815. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 6.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 1.12D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 5.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 3.68D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029803232 -0.007326144 -0.012301812 2 6 -0.006532288 -0.000455048 -0.003117568 3 6 -0.006532969 0.000455529 -0.003117774 4 6 -0.029853549 0.007285846 -0.012337331 5 6 0.034245546 -0.004831610 0.013757452 6 6 0.034235940 0.004868481 0.013717571 7 1 -0.000528699 0.000752657 -0.000767009 8 1 -0.002640209 -0.000631803 -0.001585457 9 1 0.001678773 0.000517711 0.003072870 10 1 0.001679971 -0.000512361 0.003073085 11 1 -0.002643820 0.000628075 -0.001589317 12 1 -0.000530388 -0.000754113 -0.000768322 13 1 0.001961545 0.000786133 0.000806247 14 1 0.001649022 0.000463890 0.000180469 15 1 0.001650037 -0.000457465 0.000176110 16 1 0.001964320 -0.000789779 0.000800785 ------------------------------------------------------------------- Cartesian Forces: Max 0.034245546 RMS 0.010336233 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 = 0.000005597 at pt 19 Maximum DWI gradient std dev = 0.002510738 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 3.70410 # 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 0.137900 1.348814 0.424373 2 6 0 1.259248 0.660517 -0.321101 3 6 0 1.260568 -0.658272 -0.320932 4 6 0 0.140421 -1.348524 0.424487 5 6 0 -1.296787 -0.786326 -0.127605 6 6 0 -1.298543 0.783955 -0.126766 7 1 0 0.190103 1.116880 1.483801 8 1 0 0.182549 2.425126 0.318645 9 1 0 1.953527 1.239089 -0.900277 10 1 0 1.955983 -1.235615 -0.899971 11 1 0 0.187099 -2.424778 0.319044 12 1 0 0.191770 -1.116183 1.483867 13 1 0 -1.448124 -1.172221 -1.127630 14 1 0 -2.086912 -1.171921 0.506269 15 1 0 -2.088747 1.167053 0.508521 16 1 0 -1.452037 1.170617 -1.126168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.417490 1.318790 0.000000 4 C 2.697339 2.417422 1.512227 0.000000 5 C 2.630937 2.943487 2.567848 1.639036 0.000000 6 C 1.638960 2.568132 2.943938 2.630963 1.570282 7 H 1.085775 2.146861 2.748477 2.683809 2.903388 8 H 1.082414 2.163886 3.328443 3.775370 3.563846 9 H 2.250163 1.073411 2.101383 3.426090 3.906900 10 H 3.426162 2.101392 1.073411 2.250157 3.373266 11 H 3.775382 3.328414 2.163897 1.082413 2.255203 12 H 2.683587 2.748470 2.146931 1.085774 2.218435 13 H 3.358542 3.367385 2.872615 2.227919 1.082528 14 H 3.363123 3.903736 3.486219 2.235819 1.083871 15 H 2.235638 3.486248 3.903552 3.362199 2.201714 16 H 2.227966 2.873918 3.369194 3.359543 2.202466 6 7 8 9 10 6 C 0.000000 7 H 2.218296 0.000000 8 H 2.255098 1.751900 0.000000 9 H 3.373636 2.967899 2.455365 0.000000 10 H 3.907486 3.786150 4.246307 2.474705 0.000000 11 H 3.563965 3.728271 4.849906 4.246284 2.455413 12 H 2.902706 2.233063 3.728096 3.786190 2.968063 13 H 2.202436 3.839706 4.206152 4.175803 3.412300 14 H 2.201751 3.373274 4.257276 4.910853 4.280954 15 H 1.083871 2.479284 2.603380 4.281341 4.910856 16 H 1.082530 3.084064 2.516575 3.413734 4.178005 11 12 13 14 15 11 H 0.000000 12 H 1.751929 0.000000 13 H 2.517086 3.084203 0.000000 14 H 2.603043 2.480161 1.754330 0.000000 15 H 4.256363 3.371235 2.925678 2.338975 0.000000 16 H 4.207407 3.839771 2.342842 2.924961 1.754315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809970 4.3423186 2.6303055 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1452737204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000585 0.000000 0.000484 Rot= 1.000000 0.000000 0.000377 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.713053267 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0027 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700815. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-12 3.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021773019 -0.004726123 -0.009870022 2 6 -0.006308888 -0.000168096 -0.002145307 3 6 -0.006312264 0.000168829 -0.002145664 4 6 -0.021813174 0.004697964 -0.009897551 5 6 0.026391825 -0.001916240 0.010597656 6 6 0.026388852 0.001942091 0.010565155 7 1 -0.000470849 0.000761019 -0.000642502 8 1 -0.002156493 -0.000439151 -0.001458504 9 1 0.001283827 0.000342308 0.002711945 10 1 0.001284198 -0.000338102 0.002712098 11 1 -0.002159217 0.000436120 -0.001461971 12 1 -0.000472316 -0.000762543 -0.000643537 13 1 0.001634296 0.000736501 0.000640838 14 1 0.001422602 0.000395352 0.000202955 15 1 0.001422732 -0.000390240 0.000198325 16 1 0.001637888 -0.000739689 0.000636086 ------------------------------------------------------------------- Cartesian Forces: Max 0.026391825 RMS 0.007838445 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 = 0.000005957 at pt 19 Maximum DWI gradient std dev = 0.003536322 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.96863 # 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 0.123457 1.346104 0.417364 2 6 0 1.254281 0.660350 -0.322344 3 6 0 1.255598 -0.658104 -0.322175 4 6 0 0.125950 -1.345833 0.417459 5 6 0 -1.278658 -0.786893 -0.120312 6 6 0 -1.280413 0.784539 -0.119497 7 1 0 0.186350 1.124411 1.478925 8 1 0 0.164528 2.422056 0.305202 9 1 0 1.965218 1.242339 -0.877300 10 1 0 1.967676 -1.238828 -0.876994 11 1 0 0.169058 -2.421733 0.305570 12 1 0 0.188005 -1.123728 1.478983 13 1 0 -1.434490 -1.165591 -1.122544 14 1 0 -2.075040 -1.168515 0.508255 15 1 0 -2.076876 1.163690 0.510463 16 1 0 -1.438366 1.163959 -1.121125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515318 0.000000 3 C 2.417749 1.318455 0.000000 4 C 2.691937 2.417687 1.515300 0.000000 5 C 2.608581 2.924228 2.545542 1.604535 0.000000 6 C 1.604502 2.545829 2.924661 2.608574 1.571432 7 H 1.086285 2.144854 2.750384 2.689323 2.890828 8 H 1.082562 2.164482 3.327374 3.769758 3.544178 9 H 2.253665 1.073368 2.103190 3.428985 3.900454 10 H 3.429049 2.103199 1.073368 2.253666 3.363851 11 H 3.769771 3.327344 2.164491 1.082561 2.224850 12 H 2.689102 2.750392 2.144932 1.086284 2.195974 13 H 3.332736 3.347219 2.852140 2.199788 1.082666 14 H 3.341401 3.888319 3.470343 2.209987 1.083954 15 H 2.209844 3.470379 3.888136 3.340478 2.199955 16 H 2.199867 2.853423 3.348981 3.333674 2.198398 6 7 8 9 10 6 C 0.000000 7 H 2.195873 0.000000 8 H 2.224789 1.749852 0.000000 9 H 3.364218 2.954670 2.456120 0.000000 10 H 3.901012 3.782641 4.248647 2.481169 0.000000 11 H 3.544266 3.735264 4.843791 4.248623 2.456165 12 H 2.890133 2.248139 3.735089 3.782701 2.954844 13 H 2.198374 3.826078 4.179298 4.173282 3.411801 14 H 2.199983 3.363569 4.236637 4.904657 4.274039 15 H 1.083955 2.462043 2.578665 4.274412 4.904644 16 H 1.082667 3.066190 2.487265 3.413206 4.175417 11 12 13 14 15 11 H 0.000000 12 H 1.749879 0.000000 13 H 2.487723 3.066298 0.000000 14 H 2.578297 2.462863 1.752090 0.000000 15 H 4.235736 3.361547 2.916320 2.332206 0.000000 16 H 4.180485 3.826115 2.329554 2.915590 1.752077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7059541 4.4154749 2.6541499 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1903509749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000638 0.000000 0.000517 Rot= 1.000000 0.000000 0.000422 0.000000 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724480. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.716797705 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700910. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 5.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 3.41D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013081489 -0.001753128 -0.006904806 2 6 -0.005364305 0.000037364 -0.001114907 3 6 -0.005369681 -0.000035647 -0.001115476 4 6 -0.013107285 0.001736892 -0.006923009 5 6 0.017261895 0.000469072 0.007002189 6 6 0.017266996 -0.000454954 0.006978738 7 1 -0.000293521 0.000794795 -0.000465178 8 1 -0.001512020 -0.000222339 -0.001259955 9 1 0.000837038 0.000114462 0.002169362 10 1 0.000836585 -0.000111549 0.002169395 11 1 -0.001513523 0.000220191 -0.001262725 12 1 -0.000294375 -0.000796061 -0.000465854 13 1 0.001141474 0.000637582 0.000434579 14 1 0.001023421 0.000328943 0.000165583 15 1 0.001023271 -0.000325286 0.000161211 16 1 0.001145518 -0.000640338 0.000430854 ------------------------------------------------------------------- Cartesian Forces: Max 0.017266996 RMS 0.005053336 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 = 0.000006009 at pt 28 Maximum DWI gradient std dev = 0.006103157 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 = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.23298 # 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 0.110989 1.345813 0.409757 2 6 0 1.247781 0.660237 -0.322893 3 6 0 1.249088 -0.657988 -0.322726 4 6 0 0.113457 -1.345557 0.409833 5 6 0 -1.261162 -0.785326 -0.113037 6 6 0 -1.262905 0.782984 -0.112249 7 1 0 0.183675 1.138067 1.474018 8 1 0 0.145927 2.420814 0.286040 9 1 0 1.978117 1.244293 -0.849772 10 1 0 1.980565 -1.240739 -0.849466 11 1 0 0.150445 -2.420519 0.286370 12 1 0 0.185324 -1.137400 1.474070 13 1 0 -1.420747 -1.156737 -1.117466 14 1 0 -2.062750 -1.164036 0.510589 15 1 0 -2.064588 1.159258 0.512731 16 1 0 -1.424557 1.155064 -1.116099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516273 0.000000 3 C 2.418061 1.318226 0.000000 4 C 2.691371 2.418014 1.516263 0.000000 5 C 2.588024 2.903186 2.522210 1.573795 0.000000 6 C 1.573802 2.522495 2.903586 2.587978 1.568311 7 H 1.086782 2.142320 2.754852 2.702926 2.881968 8 H 1.082661 2.164373 3.326648 3.768545 3.523989 9 H 2.254525 1.073365 2.104265 3.430872 3.892950 10 H 3.430919 2.104273 1.073365 2.254531 3.355372 11 H 3.768559 3.326621 2.164378 1.082661 2.196820 12 H 2.702708 2.754885 2.142407 1.086782 2.176048 13 H 3.307776 3.324723 2.829909 2.173034 1.082724 14 H 3.321845 3.870695 3.452358 2.186088 1.083916 15 H 2.185987 3.452401 3.870506 3.320929 2.195105 16 H 2.173137 2.831151 3.326406 3.308635 2.190422 6 7 8 9 10 6 C 0.000000 7 H 2.175988 0.000000 8 H 2.196800 1.748759 0.000000 9 H 3.355737 2.937908 2.455848 0.000000 10 H 3.893462 3.779698 4.249970 2.485034 0.000000 11 H 3.524044 3.751686 4.841335 4.249947 2.455879 12 H 2.881258 2.275467 3.751513 3.779789 2.938093 13 H 2.190409 3.815244 4.150081 4.169998 3.412888 14 H 2.195123 3.357722 4.216613 4.896860 4.266618 15 H 1.083917 2.445241 2.555247 4.266978 4.896818 16 H 1.082724 3.048837 2.456529 3.414247 4.172029 11 12 13 14 15 11 H 0.000000 12 H 1.748783 0.000000 13 H 2.456938 3.048917 0.000000 14 H 2.554850 2.445985 1.750081 0.000000 15 H 4.215734 3.355728 2.904464 2.323296 0.000000 16 H 4.151186 3.815244 2.311805 2.903727 1.750070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7279479 4.4928733 2.6771867 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2618750833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000732 0.000000 0.000486 Rot= 1.000000 0.000000 0.000476 0.000000 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.718986558 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 9.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 1.04D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-12 3.28D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004657107 0.001244383 -0.003655540 2 6 -0.003268152 0.000187690 -0.000049776 3 6 -0.003273738 -0.000184224 -0.000050911 4 6 -0.004665340 -0.001250542 -0.003663908 5 6 0.007398126 0.001524883 0.003285595 6 6 0.007409727 -0.001521782 0.003272081 7 1 -0.000054467 0.000815907 -0.000280392 8 1 -0.000726139 -0.000024014 -0.000960051 9 1 0.000318203 -0.000157638 0.001373329 10 1 0.000317127 0.000159072 0.001373109 11 1 -0.000726240 0.000022920 -0.000961742 12 1 -0.000054173 -0.000816656 -0.000280738 13 1 0.000508377 0.000430672 0.000213008 14 1 0.000480766 0.000224109 0.000089328 15 1 0.000480910 -0.000221991 0.000085922 16 1 0.000512118 -0.000432787 0.000210686 ------------------------------------------------------------------- Cartesian Forces: Max 0.007409727 RMS 0.002238803 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 = 0.000004736 at pt 28 Maximum DWI gradient std dev = 0.014738215 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26316 NET REACTION COORDINATE UP TO THIS POINT = 4.49614 # 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 0.104177 1.353801 0.400530 2 6 0 1.241192 0.660147 -0.320412 3 6 0 1.242482 -0.657884 -0.320254 4 6 0 0.106641 -1.353558 0.400587 5 6 0 -1.249220 -0.782151 -0.106150 6 6 0 -1.250926 0.779806 -0.105399 7 1 0 0.184976 1.171306 1.469402 8 1 0 0.131615 2.426069 0.251406 9 1 0 1.992225 1.241453 -0.820474 10 1 0 1.994640 -1.237844 -0.820185 11 1 0 0.136157 -2.425802 0.251690 12 1 0 0.186666 -1.170658 1.469449 13 1 0 -1.413581 -1.146317 -1.112500 14 1 0 -2.053829 -1.159090 0.514401 15 1 0 -2.055658 1.154376 0.516428 16 1 0 -1.417260 1.144571 -1.111208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514502 0.000000 3 C 2.421187 1.318032 0.000000 4 C 2.707360 2.421168 1.514500 0.000000 5 C 2.578895 2.885876 2.503968 1.556163 0.000000 6 C 1.556194 2.504236 2.886208 2.578808 1.561959 7 H 1.087345 2.140166 2.768957 2.742889 2.890550 8 H 1.082935 2.162548 3.327399 3.782652 3.511015 9 H 2.251266 1.073326 2.102336 3.432273 3.887441 10 H 3.432291 2.102339 1.073326 2.251270 3.352630 11 H 3.782668 3.327384 2.162547 1.082936 2.179198 12 H 2.742678 2.769020 2.140261 1.087346 2.166845 13 H 3.292938 3.307346 2.814408 2.154868 1.082761 14 H 3.314299 3.855347 3.437081 2.172188 1.083773 15 H 2.172117 3.437118 3.855133 3.313410 2.188169 16 H 2.154971 2.815562 3.308878 3.293697 2.179595 6 7 8 9 10 6 C 0.000000 7 H 2.166815 0.000000 8 H 2.179200 1.749511 0.000000 9 H 3.352980 2.917979 2.452368 0.000000 10 H 3.887870 3.784323 4.247756 2.479299 0.000000 11 H 3.511045 3.797946 4.851873 4.247739 2.452370 12 H 2.889831 2.341965 3.797775 3.784450 2.918168 13 H 2.179601 3.820076 4.124295 4.169681 3.421958 14 H 2.188178 3.369721 4.206982 4.890302 4.263500 15 H 1.083774 2.434931 2.543935 4.263830 4.890211 16 H 1.082761 3.037667 2.428574 3.423230 4.171529 11 12 13 14 15 11 H 0.000000 12 H 1.749535 0.000000 13 H 2.428947 3.037736 0.000000 14 H 2.543544 2.435584 1.748396 0.000000 15 H 4.206164 3.367795 2.891169 2.313467 0.000000 16 H 4.125307 3.820032 2.290891 2.890445 1.748384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7256804 4.5573991 2.6858951 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.9160416970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000714 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000388 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.719845074 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 9.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 4.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 3.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157622 0.002365963 -0.001385695 2 6 -0.000282749 0.000237097 0.000676542 3 6 -0.000285375 -0.000233181 0.000674000 4 6 -0.000154307 -0.002367354 -0.001388216 5 6 0.000570378 0.000295858 0.000897873 6 6 0.000577499 -0.000297666 0.000890973 7 1 0.000028021 0.000660976 -0.000303851 8 1 -0.000110984 -0.000089911 -0.000514831 9 1 -0.000077512 -0.000262193 0.000475699 10 1 -0.000078241 0.000262285 0.000475070 11 1 -0.000110858 0.000089861 -0.000515432 12 1 0.000029485 -0.000661385 -0.000304316 13 1 -0.000037579 0.000120219 0.000084113 14 1 0.000062528 0.000050177 0.000078515 15 1 0.000062721 -0.000049313 0.000076483 16 1 -0.000035404 -0.000121433 0.000083073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367354 RMS 0.000661780 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 = 0.000000732 at pt 32 Maximum DWI gradient std dev = 0.053438437 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25020 NET REACTION COORDINATE UP TO THIS POINT = 4.74635 # 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 0.103071 1.367157 0.389483 2 6 0 1.241783 0.660117 -0.314025 3 6 0 1.243059 -0.657833 -0.313893 4 6 0 0.105561 -1.366923 0.389518 5 6 0 -1.249011 -0.781867 -0.100401 6 6 0 -1.250682 0.779512 -0.099703 7 1 0 0.187167 1.215222 1.463131 8 1 0 0.127164 2.435083 0.209720 9 1 0 2.005287 1.235886 -0.801038 10 1 0 2.007668 -1.232221 -0.800801 11 1 0 0.131741 -2.434834 0.209958 12 1 0 0.188972 -1.214598 1.463166 13 1 0 -1.424505 -1.141438 -1.106630 14 1 0 -2.050481 -1.157581 0.524873 15 1 0 -2.052310 1.152943 0.526734 16 1 0 -1.428025 1.139587 -1.105426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513768 0.000000 3 C 2.427940 1.317951 0.000000 4 C 2.734081 2.427934 1.513769 0.000000 5 C 2.585811 2.886002 2.504272 1.554727 0.000000 6 C 1.554760 2.504511 2.886275 2.585713 1.561379 7 H 1.087602 2.139776 2.789455 2.797638 2.914722 8 H 1.083218 2.160368 3.329493 3.806316 3.512662 9 H 2.247887 1.073140 2.098683 3.435257 3.892643 10 H 3.435263 2.098684 1.073139 2.247892 3.361449 11 H 3.806336 3.329486 2.160366 1.083219 2.176029 12 H 2.797433 2.789511 2.139865 1.087603 2.167900 13 H 3.296194 3.314048 2.824572 2.151837 1.082860 14 H 3.321208 3.853152 3.435212 2.170406 1.083736 15 H 2.170345 3.435230 3.852924 3.320386 2.186796 16 H 2.151929 2.825613 3.315409 3.296868 2.175800 6 7 8 9 10 6 C 0.000000 7 H 2.167881 0.000000 8 H 2.176032 1.750057 0.000000 9 H 3.361768 2.903868 2.446846 0.000000 10 H 3.893001 3.798631 4.243415 2.468108 0.000000 11 H 3.512692 3.859589 4.869919 4.243403 2.446838 12 H 2.914041 2.429821 3.859419 3.798748 2.904051 13 H 2.175813 3.841225 4.114845 4.184319 3.446968 14 H 2.186802 3.393758 4.212920 4.892441 4.269843 15 H 1.083735 2.428163 2.548428 4.270123 4.892319 16 H 1.082859 3.035136 2.413821 3.448124 4.185960 11 12 13 14 15 11 H 0.000000 12 H 1.750080 0.000000 13 H 2.414162 3.035211 0.000000 14 H 2.548066 2.428743 1.747543 0.000000 15 H 4.212193 3.391976 2.885516 2.310526 0.000000 16 H 4.115774 3.841162 2.281028 2.884841 1.747528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6981303 4.5707465 2.6681139 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.6998811869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000136 0.000000 -0.000506 Rot= 1.000000 0.000001 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.720188874 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 9.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-10 4.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 3.31D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036997 0.001149599 -0.000765778 2 6 0.000254467 0.000112303 0.000536735 3 6 0.000253756 -0.000110506 0.000534295 4 6 -0.000034394 -0.001150544 -0.000767393 5 6 -0.000134697 -0.000070263 0.000460565 6 6 -0.000132110 0.000069319 0.000455751 7 1 -0.000008573 0.000368610 -0.000376601 8 1 -0.000027063 -0.000259003 -0.000217883 9 1 0.000011436 -0.000082146 0.000195872 10 1 0.000011316 0.000082188 0.000195361 11 1 -0.000027576 0.000259339 -0.000218215 12 1 -0.000007371 -0.000369029 -0.000377214 13 1 -0.000092904 0.000034118 0.000094912 14 1 0.000031503 0.000013006 0.000078471 15 1 0.000030980 -0.000012350 0.000077460 16 1 -0.000091771 -0.000034640 0.000093663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150544 RMS 0.000351930 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 = 0.000001086 at pt 47 Maximum DWI gradient std dev = 0.098832235 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26087 NET REACTION COORDINATE UP TO THIS POINT = 5.00721 # 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 0.101967 1.378308 0.376796 2 6 0 1.245507 0.660054 -0.306927 3 6 0 1.246773 -0.657747 -0.306835 4 6 0 0.104491 -1.378087 0.376799 5 6 0 -1.251676 -0.781919 -0.094282 6 6 0 -1.253313 0.779558 -0.093663 7 1 0 0.188484 1.256044 1.454114 8 1 0 0.123556 2.441253 0.168776 9 1 0 2.021561 1.231790 -0.779006 10 1 0 2.023918 -1.228059 -0.778842 11 1 0 0.128154 -2.441022 0.168944 12 1 0 0.190436 -1.255467 1.454124 13 1 0 -1.442312 -1.138461 -1.098931 14 1 0 -2.046633 -1.156528 0.539960 15 1 0 -2.048488 1.151993 0.541582 16 1 0 -1.445629 1.136474 -1.097857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513621 0.000000 3 C 2.433814 1.317801 0.000000 4 C 2.756396 2.433807 1.513623 0.000000 5 C 2.592459 2.891440 2.510547 1.554516 0.000000 6 C 1.554547 2.510750 2.891664 2.592373 1.561478 7 H 1.087680 2.138637 2.807760 2.847158 2.936815 8 H 1.083324 2.158180 3.330409 3.825048 3.514157 9 H 2.245481 1.073313 2.096090 3.438387 3.903582 10 H 3.438392 2.096090 1.073312 2.245488 3.375971 11 H 3.825071 3.330405 2.158180 1.083325 2.173900 12 H 2.846969 2.807792 2.138713 1.087682 2.168293 13 H 3.301014 3.329609 2.844237 2.151232 1.082952 14 H 3.326936 3.854267 3.436913 2.168651 1.083767 15 H 2.168601 3.436914 3.854052 3.326226 2.186149 16 H 2.151311 2.845130 3.330763 3.301591 2.173710 6 7 8 9 10 6 C 0.000000 7 H 2.168278 0.000000 8 H 2.173907 1.749580 0.000000 9 H 3.376242 2.889219 2.442031 0.000000 10 H 3.903875 3.811256 4.239481 2.459850 0.000000 11 H 3.514192 3.914536 4.882277 4.239475 2.442028 12 H 2.936219 2.511511 3.914375 3.811343 2.889385 13 H 2.173725 3.861501 4.107721 4.209378 3.482131 14 H 2.186153 3.413493 4.218001 4.898361 4.279456 15 H 1.083765 2.418178 2.553224 4.279676 4.898230 16 H 1.082950 3.032685 2.401905 3.483126 4.210766 11 12 13 14 15 11 H 0.000000 12 H 1.749602 0.000000 13 H 2.402194 3.032763 0.000000 14 H 2.552896 2.418670 1.746853 0.000000 15 H 4.217391 3.411947 2.881824 2.308523 0.000000 16 H 4.108535 3.861438 2.274938 2.881234 1.746837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6789813 4.5685080 2.6466914 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.3914423221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000005 -0.000001 -0.000230 Rot= 1.000000 0.000001 -0.000103 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.720349801 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.05D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 9.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-12 3.35D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015984 0.000413066 -0.000158831 2 6 0.000130117 0.000109223 0.000174112 3 6 0.000130085 -0.000108211 0.000173087 4 6 0.000016796 -0.000413868 -0.000159439 5 6 -0.000066849 -0.000076917 0.000135318 6 6 -0.000065276 0.000075910 0.000132892 7 1 -0.000013863 0.000154336 -0.000319958 8 1 -0.000007860 -0.000260265 -0.000039461 9 1 -0.000075312 -0.000060435 0.000114174 10 1 -0.000075236 0.000060110 0.000113857 11 1 -0.000008447 0.000260976 -0.000039596 12 1 -0.000013311 -0.000154725 -0.000320883 13 1 -0.000022332 0.000023650 0.000096345 14 1 0.000039236 0.000015142 0.000001907 15 1 0.000038110 -0.000014464 0.000001922 16 1 -0.000021843 -0.000023528 0.000094554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413868 RMS 0.000146356 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 = 0.000000904 at pt 57 Maximum DWI gradient std dev = 0.208433491 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26439 NET REACTION COORDINATE UP TO THIS POINT = 5.27160 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 0.416200 1.417545 0.501819 2 6 0 1.264161 0.703718 -0.284537 3 6 0 1.265514 -0.701543 -0.284351 4 6 0 0.419016 -1.416809 0.502315 5 6 0 -1.573839 -0.681955 -0.232930 6 6 0 -1.575418 0.679266 -0.231771 7 1 0 0.081756 1.039670 1.445979 8 1 0 0.332543 2.481864 0.385360 9 1 0 1.794140 1.207913 -1.071630 10 1 0 1.795819 -1.204863 -1.071792 11 1 0 0.337360 -2.481319 0.386010 12 1 0 0.084489 -1.039724 1.446704 13 1 0 -1.439295 -1.224714 -1.146058 14 1 0 -2.054127 -1.225591 0.558899 15 1 0 -2.056457 1.220213 0.561432 16 1 0 -1.443749 1.223904 -1.144190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359022 0.000000 3 C 2.414525 1.405262 0.000000 4 C 2.834355 2.414548 1.359047 0.000000 5 C 2.984629 3.158639 2.839886 2.247680 0.000000 6 C 2.247166 2.840174 3.159160 2.984992 1.361222 7 H 1.070551 2.122647 2.725279 2.653024 2.919541 8 H 1.073935 2.116241 3.384232 3.901385 3.745174 9 H 2.102000 1.074526 2.131965 3.355210 3.952000 10 H 3.355089 2.131927 1.074531 2.101980 3.511655 11 H 3.901380 3.384237 2.116237 1.073954 2.696939 12 H 2.653490 2.725511 2.122673 1.070501 2.387304 13 H 3.624899 3.430706 2.886562 2.491456 1.070745 14 H 3.618278 3.929968 3.464926 2.481169 1.073875 15 H 2.481235 3.465390 3.929884 3.617367 2.117115 16 H 2.491235 2.888316 3.433187 3.626876 2.116510 6 7 8 9 10 6 C 0.000000 7 H 2.385574 0.000000 8 H 2.696391 1.807686 0.000000 9 H 3.512656 3.049413 2.425291 0.000000 10 H 3.952318 3.783531 4.225686 2.412777 0.000000 11 H 3.745621 3.685951 4.963185 4.225797 2.425207 12 H 2.920188 2.079396 3.686402 3.783753 3.049384 13 H 2.116505 3.762936 4.384447 4.047014 3.236027 14 H 2.117263 3.237331 4.412656 4.836292 4.181108 15 H 1.073868 2.320985 2.707412 4.182599 4.836160 16 H 1.070736 3.011658 2.660301 3.238741 4.049562 11 12 13 14 15 11 H 0.000000 12 H 1.807543 0.000000 13 H 2.661352 3.013064 0.000000 14 H 2.706650 2.323021 1.812429 0.000000 15 H 4.411630 3.236460 3.045338 2.445807 0.000000 16 H 4.386632 3.764605 2.448623 3.045176 1.812338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4313745 3.5862873 2.3361337 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2819200254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.005361 -0.000013 -0.004731 Rot= 0.999998 -0.000003 -0.002170 -0.000004 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603998132 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 8.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 2.63D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008280702 0.002737151 0.002884038 2 6 -0.000130557 0.002315254 0.000642255 3 6 -0.000207147 -0.002310203 0.000622261 4 6 0.008341620 -0.002767885 0.002827715 5 6 -0.008758442 0.002002717 -0.002979306 6 6 -0.008856687 -0.002057186 -0.003011402 7 1 -0.000264556 0.000050291 -0.000706818 8 1 0.000362650 0.000143757 0.000089317 9 1 -0.000233969 -0.000006982 -0.000144480 10 1 -0.000204468 0.000003820 -0.000122173 11 1 0.000353702 -0.000132755 0.000071270 12 1 -0.000338583 0.000006232 -0.000692605 13 1 0.000301518 0.000155002 0.000292039 14 1 0.000503206 0.000119335 -0.000027730 15 1 0.000467272 -0.000111488 -0.000037524 16 1 0.000383739 -0.000147059 0.000293143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008856687 RMS 0.002757859 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 = 0.000014733 at pt 1 Maximum DWI gradient std dev = 0.039281953 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 0.26456 # 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 0.433725 1.423227 0.506808 2 6 0 1.263650 0.708645 -0.282945 3 6 0 1.264971 -0.706452 -0.282775 4 6 0 0.436518 -1.422456 0.507219 5 6 0 -1.591689 -0.676335 -0.238996 6 6 0 -1.593342 0.673559 -0.237902 7 1 0 0.072350 1.037728 1.437018 8 1 0 0.341840 2.486263 0.387705 9 1 0 1.789399 1.208165 -1.075793 10 1 0 1.791532 -1.205164 -1.075592 11 1 0 0.346604 -2.485680 0.388301 12 1 0 0.074300 -1.037409 1.437322 13 1 0 -1.431630 -1.225205 -1.143897 14 1 0 -2.046290 -1.227080 0.562579 15 1 0 -2.048994 1.221812 0.564783 16 1 0 -1.435179 1.224323 -1.142008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350227 0.000000 3 C 2.418666 1.415098 0.000000 4 C 2.845685 2.418697 1.350217 0.000000 5 C 3.011094 3.173808 2.857154 2.286297 0.000000 6 C 2.285957 2.857562 3.174334 3.011447 1.349895 7 H 1.069809 2.117962 2.724371 2.655117 2.918228 8 H 1.073626 2.111736 3.390449 3.911692 3.759430 9 H 2.094930 1.074495 2.137676 3.355052 3.960217 10 H 3.355007 2.137666 1.074494 2.094891 3.525015 11 H 3.911674 3.390466 2.111728 1.073626 2.724740 12 H 2.655141 2.724440 2.118009 1.069839 2.390803 13 H 3.635735 3.427178 2.877897 2.501014 1.070385 14 H 3.630112 3.926531 3.456896 2.491099 1.073548 15 H 2.491551 3.457686 3.926694 3.629495 2.111433 16 H 2.500192 2.878818 3.428846 3.637120 2.110077 6 7 8 9 10 6 C 0.000000 7 H 2.390085 0.000000 8 H 2.724374 1.808850 0.000000 9 H 3.525734 3.048200 2.422971 0.000000 10 H 3.960896 3.781449 4.227230 2.413329 0.000000 11 H 3.759829 3.686384 4.971946 4.227259 2.422916 12 H 2.918016 2.075137 3.686399 3.781522 3.048239 13 H 2.110043 3.747525 4.389305 4.037444 3.223948 14 H 2.111483 3.222209 4.418446 4.829823 4.172884 15 H 1.073547 2.301040 2.710403 4.174319 4.830184 16 H 1.070403 2.993131 2.662764 3.225298 4.039614 11 12 13 14 15 11 H 0.000000 12 H 1.808891 0.000000 13 H 2.664310 2.994293 0.000000 14 H 2.709315 2.301750 1.813801 0.000000 15 H 4.417639 3.220836 3.047723 2.448895 0.000000 16 H 4.390982 3.747920 2.449531 3.047696 1.813811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4115387 3.5439038 2.3147183 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8794526156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000437 0.000008 -0.000214 Rot= 1.000000 0.000003 -0.000039 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.606014132 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700299. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 8.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.70D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013650192 0.004787232 0.004557589 2 6 -0.000031329 0.003486417 0.000918123 3 6 -0.000018577 -0.003479889 0.000921820 4 6 0.013617179 -0.004744076 0.004544077 5 6 -0.014522767 0.003322446 -0.004917599 6 6 -0.014518062 -0.003360730 -0.004955985 7 1 -0.000464329 0.000003328 -0.000819855 8 1 0.000714623 0.000307670 0.000194206 9 1 -0.000281177 0.000002987 -0.000236039 10 1 -0.000271866 -0.000004863 -0.000232553 11 1 0.000716007 -0.000306542 0.000195534 12 1 -0.000466075 -0.000008446 -0.000840939 13 1 0.000423663 0.000114589 0.000294511 14 1 0.000514253 0.000063159 0.000037027 15 1 0.000507937 -0.000057520 0.000035143 16 1 0.000430328 -0.000125761 0.000304938 ------------------------------------------------------------------- Cartesian Forces: Max 0.014522767 RMS 0.004522604 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 = 0.000012554 at pt 28 Maximum DWI gradient std dev = 0.024859257 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 0.52907 # 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 0.451100 1.429379 0.512226 2 6 0 1.263654 0.713029 -0.281768 3 6 0 1.264992 -0.710832 -0.281594 4 6 0 0.453867 -1.428561 0.512611 5 6 0 -1.610040 -0.671765 -0.245194 6 6 0 -1.611689 0.668938 -0.244123 7 1 0 0.064781 1.036912 1.428788 8 1 0 0.353603 2.491444 0.391120 9 1 0 1.786028 1.208345 -1.079438 10 1 0 1.788245 -1.205354 -1.079182 11 1 0 0.358383 -2.490835 0.391726 12 1 0 0.066666 -1.036596 1.429021 13 1 0 -1.425902 -1.225414 -1.142280 14 1 0 -2.041278 -1.228162 0.565014 15 1 0 -2.044036 1.222919 0.567156 16 1 0 -1.429361 1.224495 -1.140398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343067 0.000000 3 C 2.423442 1.423861 0.000000 4 C 2.857942 2.423469 1.343063 0.000000 5 C 3.039208 3.190158 2.875527 2.325236 0.000000 6 C 2.324959 2.875928 3.190684 3.039519 1.340705 7 H 1.069280 2.113811 2.724063 2.658821 2.920071 8 H 1.073385 2.108016 3.396725 3.923169 3.777126 9 H 2.089087 1.074472 2.142726 3.355972 3.970397 10 H 3.355943 2.142722 1.074474 2.089064 3.539575 11 H 3.923161 3.396742 2.108011 1.073385 2.754881 12 H 2.658822 2.724109 2.113838 1.069285 2.397382 13 H 3.648075 3.425165 2.871670 2.512661 1.070139 14 H 3.643797 3.925282 3.451926 2.503728 1.073304 15 H 2.504266 3.452749 3.925485 3.643191 2.106678 16 H 2.511827 2.872485 3.426743 3.649341 2.104718 6 7 8 9 10 6 C 0.000000 7 H 2.396787 0.000000 8 H 2.754530 1.809927 0.000000 9 H 3.540225 3.046847 2.420894 0.000000 10 H 3.971127 3.779946 4.229220 2.413701 0.000000 11 H 3.777520 3.688726 4.982281 4.229235 2.420854 12 H 2.919783 2.073508 3.688717 3.779992 3.046867 13 H 2.104703 3.735056 4.396929 4.030339 3.214829 14 H 2.106713 3.211253 4.427320 4.825874 4.167630 15 H 1.073309 2.285633 2.718238 4.169038 4.826315 16 H 1.070138 2.977980 2.670144 3.216007 4.032480 11 12 13 14 15 11 H 0.000000 12 H 1.809943 0.000000 13 H 2.671729 2.979094 0.000000 14 H 2.717120 2.286183 1.814813 0.000000 15 H 4.426551 3.209872 3.049360 2.451083 0.000000 16 H 4.398534 3.735310 2.449912 3.049327 1.814820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3887708 3.4983474 2.2914728 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3868270030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000472 0.000000 -0.000185 Rot= 1.000000 0.000001 -0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723922. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.608744348 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-02 7.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-03 1.57D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.77D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016312505 0.006164865 0.005730817 2 6 0.000421818 0.003698138 0.000765632 3 6 0.000434118 -0.003693773 0.000770444 4 6 0.016294136 -0.006123071 0.005709604 5 6 -0.017830101 0.003171899 -0.006007204 6 6 -0.017828497 -0.003219159 -0.006024138 7 1 -0.000393897 0.000092756 -0.000791966 8 1 0.001081905 0.000452282 0.000334814 9 1 -0.000214211 0.000001817 -0.000254952 10 1 -0.000209239 -0.000002522 -0.000251668 11 1 0.001082705 -0.000449991 0.000335136 12 1 -0.000398150 -0.000092517 -0.000796017 13 1 0.000299131 0.000110595 0.000233198 14 1 0.000322815 0.000041702 0.000008970 15 1 0.000318363 -0.000039473 0.000004475 16 1 0.000306601 -0.000113547 0.000232853 ------------------------------------------------------------------- Cartesian Forces: Max 0.017830101 RMS 0.005468244 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 = 0.000009338 at pt 33 Maximum DWI gradient std dev = 0.014629188 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 0.79357 # 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 0.468235 1.435935 0.518019 2 6 0 1.264199 0.716804 -0.280999 3 6 0 1.265549 -0.714602 -0.280819 4 6 0 0.470986 -1.435074 0.518385 5 6 0 -1.628763 -0.668309 -0.251464 6 6 0 -1.630410 0.665434 -0.250407 7 1 0 0.059832 1.037705 1.421984 8 1 0 0.368325 2.497483 0.395822 9 1 0 1.784162 1.208389 -1.082535 10 1 0 1.786427 -1.205403 -1.082244 11 1 0 0.373113 -2.496841 0.396429 12 1 0 0.061675 -1.037388 1.422182 13 1 0 -1.423069 -1.225395 -1.141506 14 1 0 -2.039601 -1.228945 0.566150 15 1 0 -2.042408 1.223714 0.568241 16 1 0 -1.426449 1.224452 -1.139635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337587 0.000000 3 C 2.428716 1.431407 0.000000 4 C 2.871010 2.428741 1.337586 0.000000 5 C 3.068769 3.207591 2.894831 2.364222 0.000000 6 C 2.363992 2.895227 3.208116 3.069047 1.333745 7 H 1.068892 2.110362 2.724678 2.664615 2.926135 8 H 1.073219 2.105112 3.402991 3.935806 3.798629 9 H 2.084518 1.074466 2.146999 3.357867 3.982553 10 H 3.357847 2.146997 1.074467 2.084501 3.555586 11 H 3.935805 3.403007 2.105109 1.073220 2.787616 12 H 2.664606 2.724716 2.110384 1.068897 2.407258 13 H 3.662475 3.425495 2.868859 2.527182 1.069967 14 H 3.659664 3.926665 3.450496 2.519488 1.073123 15 H 2.520097 3.451350 3.926901 3.659070 2.103038 16 H 2.526335 2.869591 3.427003 3.663656 2.100553 6 7 8 9 10 6 C 0.000000 7 H 2.406740 0.000000 8 H 2.787285 1.810836 0.000000 9 H 3.556197 3.045498 2.419070 0.000000 10 H 3.983310 3.779394 4.231673 2.413793 0.000000 11 H 3.799012 3.693633 4.994327 4.231681 2.419038 12 H 2.925801 2.075093 3.693611 3.779429 3.045513 13 H 2.100543 3.727210 4.408207 4.026550 3.210105 14 H 2.103064 3.205897 4.439976 4.824927 4.166083 15 H 1.073128 2.276596 2.732005 4.167485 4.825421 16 H 1.069966 2.967456 2.683179 3.211159 4.028655 11 12 13 14 15 11 H 0.000000 12 H 1.810848 0.000000 13 H 2.684789 2.968553 0.000000 14 H 2.730853 2.277026 1.815548 0.000000 15 H 4.439233 3.204522 3.050402 2.452661 0.000000 16 H 4.409756 3.727377 2.449850 3.050379 1.815557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3632364 3.4497883 2.2665123 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7996820296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000507 0.000000 -0.000139 Rot= 1.000000 0.000001 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723922. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611815760 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 6.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 5.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 2.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017191419 0.006873418 0.006301956 2 6 0.000920868 0.003391195 0.000494979 3 6 0.000931431 -0.003386922 0.000499351 4 6 0.017178740 -0.006831111 0.006286214 5 6 -0.019293519 0.002525643 -0.006443597 6 6 -0.019292094 -0.002573452 -0.006456153 7 1 -0.000222993 0.000212844 -0.000648481 8 1 0.001404871 0.000556034 0.000466340 9 1 -0.000095346 -0.000008800 -0.000230058 10 1 -0.000091995 0.000008435 -0.000227758 11 1 0.001405423 -0.000552910 0.000466304 12 1 -0.000225136 -0.000212858 -0.000650890 13 1 0.000069119 0.000097956 0.000131784 14 1 0.000024112 0.000028135 -0.000059228 15 1 0.000020487 -0.000027044 -0.000062479 16 1 0.000074612 -0.000100561 0.000131715 ------------------------------------------------------------------- Cartesian Forces: Max 0.019293519 RMS 0.005837797 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 = 0.000006384 at pt 45 Maximum DWI gradient std dev = 0.009914098 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 1.05808 # 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 0.485067 1.442716 0.524022 2 6 0 1.265216 0.719996 -0.280546 3 6 0 1.266575 -0.717790 -0.280362 4 6 0 0.487809 -1.441815 0.524374 5 6 0 -1.647698 -0.665779 -0.257740 6 6 0 -1.649344 0.662858 -0.256693 7 1 0 0.057436 1.040066 1.416796 8 1 0 0.385944 2.504232 0.401737 9 1 0 1.783781 1.208250 -1.085038 10 1 0 1.786078 -1.205266 -1.084723 11 1 0 0.390738 -2.503551 0.402343 12 1 0 0.059258 -1.039748 1.416974 13 1 0 -1.423242 -1.225259 -1.141618 14 1 0 -2.041363 -1.229507 0.566029 15 1 0 -2.044208 1.224278 0.568084 16 1 0 -1.426567 1.224295 -1.139753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333524 0.000000 3 C 2.434251 1.437786 0.000000 4 C 2.884533 2.434273 1.333526 0.000000 5 C 3.099288 3.225827 2.914825 2.402982 0.000000 6 C 2.402790 2.915217 3.226350 3.099538 1.328639 7 H 1.068663 2.107639 2.726246 2.672334 2.936232 8 H 1.073124 2.102886 3.409134 3.949267 3.823556 9 H 2.081035 1.074482 2.150497 3.360446 3.996431 10 H 3.360432 2.150496 1.074483 2.081022 3.572922 11 H 3.949269 3.409150 2.102884 1.073125 2.822824 12 H 2.672322 2.726281 2.107658 1.068667 2.420376 13 H 3.678871 3.428304 2.869565 2.544512 1.069878 14 H 3.677688 3.930739 3.452635 2.538408 1.073013 15 H 2.539072 3.453514 3.931001 3.677101 2.100362 16 H 2.543658 2.870235 3.429761 3.679986 2.097433 6 7 8 9 10 6 C 0.000000 7 H 2.419907 0.000000 8 H 2.822514 1.811641 0.000000 9 H 3.573507 3.044294 2.417441 0.000000 10 H 3.997205 3.779857 4.234421 2.413517 0.000000 11 H 3.823926 3.701003 5.007785 4.234423 2.417413 12 H 2.935873 2.079815 3.700976 3.779886 3.044305 13 H 2.097427 3.724189 4.423144 4.026185 3.209887 14 H 2.100380 3.206201 4.456413 4.827050 4.168318 15 H 1.073018 2.274017 2.751653 4.169720 4.827582 16 H 1.069876 2.961781 2.701782 3.210854 4.028261 11 12 13 14 15 11 H 0.000000 12 H 1.811650 0.000000 13 H 2.703399 2.962873 0.000000 14 H 2.750472 2.274363 1.816081 0.000000 15 H 4.455686 3.204839 3.051051 2.453787 0.000000 16 H 4.424646 3.724302 2.449557 3.051035 1.816091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3359255 3.3990141 2.2403142 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1358670913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000526 0.000000 -0.000086 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723922. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614991228 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-02 7.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 6.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 6.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 2.93D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017019728 0.007042440 0.006396790 2 6 0.001337333 0.002887197 0.000263295 3 6 0.001345617 -0.002882881 0.000266748 4 6 0.017011766 -0.007001808 0.006384990 5 6 -0.019545771 0.001830788 -0.006457466 6 6 -0.019545166 -0.001877277 -0.006466428 7 1 -0.000032114 0.000327803 -0.000471642 8 1 0.001651517 0.000610380 0.000566725 9 1 0.000030295 -0.000024258 -0.000183502 10 1 0.000032597 0.000024181 -0.000181846 11 1 0.001651892 -0.000606694 0.000566548 12 1 -0.000033239 -0.000327567 -0.000473103 13 1 -0.000180547 0.000081475 0.000029282 14 1 -0.000282312 0.000018889 -0.000133613 15 1 -0.000285262 -0.000018822 -0.000136065 16 1 -0.000176334 -0.000083846 0.000029288 ------------------------------------------------------------------- Cartesian Forces: Max 0.019545771 RMS 0.005848888 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= -0.0016945262 Current lowest Hessian eigenvalue = 0.0002324883 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004027 at pt 45 Maximum DWI gradient std dev = 0.007333544 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 1.32260 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501576 1.449555 0.530077 2 6 0 1.266626 0.722670 -0.280302 3 6 0 1.267992 -0.720461 -0.280115 4 6 0 0.504312 -1.448615 0.530419 5 6 0 -1.666720 -0.663956 -0.263967 6 6 0 -1.668365 0.660990 -0.262928 7 1 0 0.057324 1.043826 1.413179 8 1 0 0.406164 2.511468 0.408662 9 1 0 1.784764 1.207907 -1.086938 10 1 0 1.787084 -1.204922 -1.086606 11 1 0 0.410962 -2.510743 0.409266 12 1 0 0.059136 -1.043506 1.413344 13 1 0 -1.426257 -1.225084 -1.142554 14 1 0 -2.046337 -1.229904 0.564796 15 1 0 -2.049214 1.224667 0.566825 16 1 0 -1.429538 1.224098 -1.140692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330555 0.000000 3 C 2.439830 1.443131 0.000000 4 C 2.898171 2.439851 1.330558 0.000000 5 C 3.130326 3.244614 2.935301 2.441336 0.000000 6 C 2.441174 2.935690 3.245134 3.130552 1.324948 7 H 1.068572 2.105571 2.728676 2.681665 2.949859 8 H 1.073082 2.101158 3.415044 3.963170 3.851311 9 H 2.078390 1.074516 2.153280 3.363408 4.011720 10 H 3.363398 2.153280 1.074517 2.078379 3.591398 11 H 3.963176 3.415058 2.101156 1.073083 2.860179 12 H 2.681653 2.728708 2.105587 1.068575 2.436393 13 H 3.697015 3.433488 2.873573 2.564352 1.069861 14 H 3.697644 3.937317 3.458062 2.560240 1.072966 15 H 2.560947 3.458962 3.937599 3.697061 2.098431 16 H 2.563494 2.874196 3.434905 3.698078 2.095149 6 7 8 9 10 6 C 0.000000 7 H 2.435960 0.000000 8 H 2.859890 1.812379 0.000000 9 H 3.591965 3.043281 2.415912 0.000000 10 H 4.012505 3.781252 4.237254 2.412830 0.000000 11 H 3.851666 3.710507 5.022213 4.237253 2.415887 12 H 2.949483 2.087333 3.710479 3.781278 3.043289 13 H 2.095145 3.725686 4.441380 4.029043 3.213891 14 H 2.098445 3.211697 4.476272 4.832027 4.174071 15 H 1.072971 2.277393 2.776644 4.175476 4.832589 16 H 1.069859 2.960661 2.725367 3.214793 4.031094 11 12 13 14 15 11 H 0.000000 12 H 1.812385 0.000000 13 H 2.726983 2.961752 0.000000 14 H 2.775438 2.277673 1.816472 0.000000 15 H 4.475553 3.210349 3.051447 2.454574 0.000000 16 H 4.442841 3.725758 2.449184 3.051435 1.816483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078501 3.3468417 2.2133525 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4174805532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000534 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618132821 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.77D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 7.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 6.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 2.89D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016296624 0.006840229 0.006169773 2 6 0.001639465 0.002366954 0.000123766 3 6 0.001645709 -0.002362583 0.000126241 4 6 0.016292042 -0.006802219 0.006160975 5 6 -0.019081936 0.001269671 -0.006222542 6 6 -0.019081837 -0.001313757 -0.006228941 7 1 0.000132264 0.000416444 -0.000307701 8 1 0.001809470 0.000619287 0.000626814 9 1 0.000138007 -0.000040399 -0.000131258 10 1 0.000139587 0.000040567 -0.000130067 11 1 0.001809723 -0.000615281 0.000626610 12 1 0.000131775 -0.000415924 -0.000308672 13 1 -0.000396789 0.000064201 -0.000055940 14 1 -0.000539077 0.000013037 -0.000195683 15 1 -0.000541451 -0.000013745 -0.000197518 16 1 -0.000393577 -0.000066482 -0.000055857 ------------------------------------------------------------------- Cartesian Forces: Max 0.019081936 RMS 0.005655993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002427 at pt 45 Maximum DWI gradient std dev = 0.005526252 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 1.58715 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517776 1.456319 0.536070 2 6 0 1.268367 0.724909 -0.280168 3 6 0 1.269739 -0.722695 -0.279979 4 6 0 0.520509 -1.455342 0.536404 5 6 0 -1.685761 -0.662641 -0.270113 6 6 0 -1.687405 0.659632 -0.269079 7 1 0 0.059118 1.048743 1.410938 8 1 0 0.428542 2.518953 0.416333 9 1 0 1.786928 1.207358 -1.088267 10 1 0 1.789263 -1.204370 -1.087922 11 1 0 0.433342 -2.518179 0.416934 12 1 0 0.060926 -1.048416 1.411093 13 1 0 -1.431761 -1.224913 -1.144192 14 1 0 -2.054106 -1.230176 0.562647 15 1 0 -2.057008 1.224924 0.564654 16 1 0 -1.435009 1.223904 -1.142331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328379 0.000000 3 C 2.445298 1.447604 0.000000 4 C 2.911662 2.445317 1.328382 0.000000 5 C 3.161566 3.263781 2.956127 2.479208 0.000000 6 C 2.479073 2.956514 3.264299 3.161772 1.322275 7 H 1.068588 2.104042 2.731812 2.692236 2.966374 8 H 1.073076 2.099765 3.420635 3.977172 3.881241 9 H 2.076342 1.074563 2.155439 3.366503 4.028131 10 H 3.366496 2.155439 1.074564 2.076333 3.610828 11 H 3.977179 3.420648 2.099764 1.073077 2.899251 12 H 2.692225 2.731841 2.104056 1.068591 2.454830 13 H 3.716582 3.440790 2.880485 2.586283 1.069897 14 H 3.719212 3.946076 3.466338 2.584575 1.072969 15 H 2.585319 3.467255 3.946375 3.718631 2.097037 16 H 2.585424 2.881070 3.442174 3.717601 2.093488 6 7 8 9 10 6 C 0.000000 7 H 2.454427 0.000000 8 H 2.898982 1.813073 0.000000 9 H 3.611379 3.042452 2.414397 0.000000 10 H 4.028925 3.783415 4.239986 2.411729 0.000000 11 H 3.881580 3.721696 5.037134 4.239982 2.414375 12 H 2.965985 2.097159 3.721668 3.783437 3.042458 13 H 2.093487 3.731076 4.462343 4.034728 3.221582 14 H 2.097048 3.221612 4.498990 4.839486 4.182885 15 H 1.072974 2.285875 2.806148 4.184292 4.840071 16 H 1.069895 2.963491 2.753072 3.222433 4.036757 11 12 13 14 15 11 H 0.000000 12 H 1.813077 0.000000 13 H 2.754680 2.964582 0.000000 14 H 2.804921 2.286100 1.816767 0.000000 15 H 4.498276 3.220276 3.051687 2.455102 0.000000 16 H 4.463768 3.731116 2.448820 3.051678 1.816778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798434 3.2939479 2.1860093 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6649270518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000533 0.000000 0.000010 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.621163160 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700092. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-02 7.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 9.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-10 7.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 3.12D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015312767 0.006416489 0.005760622 2 6 0.001847490 0.001904974 0.000069086 3 6 0.001852077 -0.001900566 0.000070698 4 6 0.015310515 -0.006381459 0.005754074 5 6 -0.018233048 0.000865279 -0.005856227 6 6 -0.018233153 -0.000906482 -0.005860790 7 1 0.000255347 0.000473177 -0.000176290 8 1 0.001882310 0.000593521 0.000648225 9 1 0.000219150 -0.000054640 -0.000082973 10 1 0.000220214 0.000054998 -0.000082127 11 1 0.001882469 -0.000589400 0.000648044 12 1 0.000255260 -0.000472419 -0.000176971 13 1 -0.000559299 0.000048834 -0.000117813 14 1 -0.000726678 0.000010000 -0.000239248 15 1 -0.000728573 -0.000011249 -0.000240625 16 1 -0.000556848 -0.000051056 -0.000117684 ------------------------------------------------------------------- Cartesian Forces: Max 0.018233153 RMS 0.005357033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001416 at pt 45 Maximum DWI gradient std dev = 0.004265310 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 1.85173 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533700 1.462920 0.541927 2 6 0 1.270404 0.726789 -0.280068 3 6 0 1.271781 -0.724570 -0.279878 4 6 0 0.536431 -1.461906 0.542256 5 6 0 -1.704803 -0.661683 -0.276161 6 6 0 -1.706446 0.658631 -0.275131 7 1 0 0.062449 1.054560 1.409826 8 1 0 0.452584 2.526473 0.424477 9 1 0 1.790074 1.206615 -1.089090 10 1 0 1.792420 -1.203622 -1.088736 11 1 0 0.457386 -2.525647 0.425076 12 1 0 0.064257 -1.054222 1.409973 13 1 0 -1.439351 -1.224769 -1.146395 14 1 0 -2.064200 -1.230349 0.559779 15 1 0 -2.067124 1.225078 0.561769 16 1 0 -1.442571 1.223735 -1.144534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326762 0.000000 3 C 2.450559 1.451360 0.000000 4 C 2.924827 2.450575 1.326766 0.000000 5 C 3.192820 3.283249 2.977250 2.516604 0.000000 6 C 2.516490 2.977635 3.283764 3.193008 1.320316 7 H 1.068684 2.102934 2.735487 2.703690 2.985167 8 H 1.073089 2.098589 3.425855 3.990999 3.912742 9 H 2.074701 1.074619 2.157065 3.369557 4.045436 10 H 3.369553 2.157066 1.074620 2.074694 3.631053 11 H 3.991007 3.425867 2.098588 1.073090 2.939584 12 H 2.703680 2.735514 2.102946 1.068686 2.475219 13 H 3.737250 3.449909 2.889859 2.609884 1.069971 14 H 3.742072 3.956680 3.477010 2.610978 1.073006 15 H 2.611752 3.477942 3.956992 3.741493 2.096013 16 H 2.609024 2.890413 3.451264 3.738232 2.092280 6 7 8 9 10 6 C 0.000000 7 H 2.474840 0.000000 8 H 2.939336 1.813739 0.000000 9 H 3.631593 3.041775 2.412838 0.000000 10 H 4.046234 3.786159 4.242474 2.410239 0.000000 11 H 3.913066 3.734111 5.052122 4.242468 2.412818 12 H 2.984767 2.108783 3.734084 3.786179 3.041779 13 H 2.092281 3.739654 4.485407 4.042784 3.232355 14 H 2.096022 3.235123 4.523961 4.849019 4.194262 15 H 1.073011 2.298556 2.839262 4.195671 4.849623 16 H 1.069969 2.969589 2.783978 3.233165 4.044792 11 12 13 14 15 11 H 0.000000 12 H 1.813743 0.000000 13 H 2.785573 2.970681 0.000000 14 H 2.838016 2.298734 1.817002 0.000000 15 H 4.523248 3.233798 3.051832 2.455430 0.000000 16 H 4.486800 3.739669 2.448507 3.051824 1.817014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2524896 3.2408073 2.1585467 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8938368633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000523 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.624039695 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700029. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 7.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 6.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-12 3.46D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014224501 0.005878976 0.005268209 2 6 0.001993187 0.001521202 0.000073428 3 6 0.001996483 -0.001516758 0.000074352 4 6 0.014223793 -0.005846972 0.005263339 5 6 -0.017199183 0.000586576 -0.005430369 6 6 -0.017199313 -0.000624756 -0.005433618 7 1 0.000339299 0.000500684 -0.000079328 8 1 0.001882570 0.000545275 0.000638184 9 1 0.000274028 -0.000065766 -0.000043295 10 1 0.000274719 0.000066258 -0.000042707 11 1 0.001882654 -0.000541204 0.000638040 12 1 0.000339464 -0.000499761 -0.000079820 13 1 -0.000667868 0.000036447 -0.000157767 14 1 -0.000848420 0.000008745 -0.000264996 15 1 -0.000849928 -0.000010341 -0.000266037 16 1 -0.000665986 -0.000038606 -0.000157614 ------------------------------------------------------------------- Cartesian Forces: Max 0.017199313 RMS 0.005009873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000792 at pt 34 Maximum DWI gradient std dev = 0.003430077 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 2.11633 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549383 1.469301 0.547612 2 6 0 1.272730 0.728379 -0.279947 3 6 0 1.274109 -0.726155 -0.279757 4 6 0 0.552114 -1.468253 0.547936 5 6 0 -1.723858 -0.660975 -0.282106 6 6 0 -1.725501 0.657881 -0.281079 7 1 0 0.067015 1.061042 1.409614 8 1 0 0.477804 2.533856 0.432850 9 1 0 1.794019 1.205698 -1.089490 10 1 0 1.796373 -1.202697 -1.089129 11 1 0 0.482608 -2.532975 0.433448 12 1 0 0.068826 -1.060692 1.409755 13 1 0 -1.448646 -1.224657 -1.149037 14 1 0 -2.076199 -1.230448 0.556359 15 1 0 -2.079142 1.225153 0.558337 16 1 0 -1.451843 1.223596 -1.147174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325538 0.000000 3 C 2.455564 1.454534 0.000000 4 C 2.937555 2.455579 1.325542 0.000000 5 C 3.223993 3.303006 2.998677 2.553569 0.000000 6 C 2.553474 2.999060 3.303517 3.224166 1.318858 7 H 1.068832 2.102149 2.739548 2.715721 3.005742 8 H 1.073112 2.097554 3.430682 4.004452 3.945304 9 H 2.073333 1.074679 2.158247 3.372462 4.063471 10 H 3.372460 2.158247 1.074680 2.073327 3.651955 11 H 4.004461 3.430693 2.097554 1.073113 2.980754 12 H 2.715712 2.739572 2.102159 1.068833 2.497174 13 H 3.758743 3.460571 2.901302 2.634786 1.070070 14 H 3.765953 3.968845 3.489694 2.639062 1.073064 15 H 2.639861 3.490637 3.969168 3.765375 2.095244 16 H 2.633929 2.901831 3.461901 3.759693 2.091398 6 7 8 9 10 6 C 0.000000 7 H 2.496817 0.000000 8 H 2.980525 1.814386 0.000000 9 H 3.652486 3.041215 2.411212 0.000000 10 H 4.064271 3.789316 4.244629 2.408396 0.000000 11 H 3.945613 3.747342 5.066833 4.244621 2.411195 12 H 3.005333 2.121735 3.747317 3.789332 3.041218 13 H 2.091399 3.750779 4.509989 4.052783 3.245647 14 H 2.095251 3.251512 4.550622 4.860268 4.207757 15 H 1.073069 2.314648 2.875139 4.209167 4.860886 16 H 1.070067 2.978342 2.817232 3.246424 4.054772 11 12 13 14 15 11 H 0.000000 12 H 1.814389 0.000000 13 H 2.818812 2.979433 0.000000 14 H 2.873878 2.314785 1.817204 0.000000 15 H 4.549910 3.250195 3.051920 2.455603 0.000000 16 H 4.511352 3.750773 2.448256 3.051914 1.817216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2261572 3.1877153 2.1311252 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1148719314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000507 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723778. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.626740202 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699987. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 7.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-10 6.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 3.75D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013112706 0.005295971 0.004752847 2 6 0.002102378 0.001212635 0.000112207 3 6 0.002104693 -0.001208143 0.000112626 4 6 0.013112969 -0.005266894 0.004749226 5 6 -0.016093914 0.000396532 -0.004986214 6 6 -0.016093995 -0.000431733 -0.004988522 7 1 0.000392478 0.000504617 -0.000011005 8 1 0.001826014 0.000485054 0.000605357 9 1 0.000306600 -0.000073397 -0.000013539 10 1 0.000307021 0.000073975 -0.000013140 11 1 0.001826035 -0.000481149 0.000605247 12 1 0.000392796 -0.000503597 -0.000011366 13 1 -0.000731138 0.000027047 -0.000180145 14 1 -0.000916882 0.000008286 -0.000276401 15 1 -0.000918082 -0.000010077 -0.000277195 16 1 -0.000729679 -0.000029126 -0.000179984 ------------------------------------------------------------------- Cartesian Forces: Max 0.016093995 RMS 0.004647148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000407 at pt 34 Maximum DWI gradient std dev = 0.002910606 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 2.38094 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564855 1.475428 0.553108 2 6 0 1.275356 0.729733 -0.279767 3 6 0 1.276738 -0.727504 -0.279576 4 6 0 0.567587 -1.474345 0.553427 5 6 0 -1.742955 -0.660445 -0.287948 6 6 0 -1.744599 0.657310 -0.286923 7 1 0 0.072598 1.067987 1.410118 8 1 0 0.503755 2.540969 0.441248 9 1 0 1.798604 1.204628 -1.089554 10 1 0 1.800963 -1.201619 -1.089189 11 1 0 0.508560 -2.540033 0.441845 12 1 0 0.074414 -1.067623 1.410254 13 1 0 -1.459332 -1.224576 -1.152011 14 1 0 -2.089765 -1.230490 0.552520 15 1 0 -2.092724 1.225168 0.554486 16 1 0 -1.462510 1.223487 -1.150147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324595 0.000000 3 C 2.460294 1.457238 0.000000 4 C 2.949774 2.460307 1.324599 0.000000 5 C 3.255045 3.323081 3.020450 2.590164 0.000000 6 C 2.590086 3.020832 3.323589 3.255203 1.317757 7 H 1.069014 2.101607 2.743867 2.728074 3.027729 8 H 1.073138 2.096618 3.435114 4.017388 3.978503 9 H 2.072150 1.074741 2.159060 3.375157 4.082121 10 H 3.375156 2.159061 1.074741 2.072145 3.673447 11 H 4.017396 3.435123 2.096618 1.073138 3.022378 12 H 2.728065 2.743889 2.101616 1.069015 2.520419 13 H 3.780844 3.472557 2.914499 2.660696 1.070182 14 H 3.790647 3.982364 3.504101 2.668518 1.073133 15 H 2.669337 3.505054 3.982696 3.790069 2.094653 16 H 2.659842 2.915006 3.473865 3.781766 2.090750 6 7 8 9 10 6 C 0.000000 7 H 2.520081 0.000000 8 H 3.022168 1.815015 0.000000 9 H 3.673970 3.040744 2.409522 0.000000 10 H 4.082922 3.792742 4.246404 2.406248 0.000000 11 H 3.978798 3.761040 5.081004 4.246396 2.409507 12 H 3.027311 2.135612 3.761016 3.792756 3.040746 13 H 2.090753 3.763929 4.535583 4.064366 3.260981 14 H 2.094659 3.270212 4.578496 4.872948 4.223009 15 H 1.073137 2.333545 2.913050 4.224420 4.873578 16 H 1.070180 2.989263 2.852103 3.261731 4.066338 11 12 13 14 15 11 H 0.000000 12 H 1.815017 0.000000 13 H 2.853665 2.990353 0.000000 14 H 2.911777 2.333646 1.817390 0.000000 15 H 4.577784 3.268902 3.051976 2.455660 0.000000 16 H 4.536919 3.763904 2.448065 3.051971 1.817401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2010645 3.1348403 2.1038354 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3348103869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000484 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723748. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629254828 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699945. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 7.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-10 6.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 4.07D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012018936 0.004707439 0.004247840 2 6 0.002191191 0.000968421 0.000167471 3 6 0.002192774 -0.000963860 0.000167544 4 6 0.012019758 -0.004681127 0.004245141 5 6 -0.014979522 0.000266349 -0.004546481 6 6 -0.014979538 -0.000298698 -0.004548116 7 1 0.000423641 0.000490809 0.000036036 8 1 0.001728171 0.000420695 0.000557674 9 1 0.000321683 -0.000077572 0.000006855 10 1 0.000321912 0.000078194 0.000007117 11 1 0.001728139 -0.000417039 0.000557589 12 1 0.000424044 -0.000489744 0.000035771 13 1 -0.000759738 0.000020174 -0.000189601 14 1 -0.000945950 0.000007989 -0.000277393 15 1 -0.000946903 -0.000009870 -0.000278004 16 1 -0.000758597 -0.000022159 -0.000189443 ------------------------------------------------------------------- Cartesian Forces: Max 0.014979538 RMS 0.004286772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000167 at pt 33 Maximum DWI gradient std dev = 0.002609616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 2.64555 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580139 1.481273 0.558407 2 6 0 1.278310 0.730898 -0.279502 3 6 0 1.279694 -0.728663 -0.279311 4 6 0 0.582872 -1.480157 0.558724 5 6 0 -1.762130 -0.660046 -0.293690 6 6 0 -1.763773 0.656869 -0.292667 7 1 0 0.079056 1.075221 1.411204 8 1 0 0.530033 2.547718 0.449503 9 1 0 1.803694 1.203433 -1.089368 10 1 0 1.806056 -1.200413 -1.088999 11 1 0 0.534839 -2.546726 0.450099 12 1 0 0.080879 -1.074841 1.411336 13 1 0 -1.471159 -1.224519 -1.155231 14 1 0 -2.104648 -1.230493 0.548357 15 1 0 -2.107621 1.225140 0.550314 16 1 0 -1.474320 1.223402 -1.153366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323857 0.000000 3 C 2.464745 1.459562 0.000000 4 C 2.961432 2.464756 1.323860 0.000000 5 C 3.285961 3.343531 3.042632 2.626447 0.000000 6 C 2.626384 3.043012 3.344035 3.286106 1.316916 7 H 1.069217 2.101250 2.748339 2.740531 3.050865 8 H 1.073161 2.095758 3.439162 4.029702 4.011994 9 H 2.071097 1.074802 2.159575 3.377613 4.101311 10 H 3.377612 2.159576 1.074803 2.071093 3.695465 11 H 4.029710 3.439170 2.095758 1.073162 3.064123 12 H 2.740523 2.748357 2.101258 1.069218 2.544768 13 H 3.803379 3.485705 2.929215 2.687384 1.070303 14 H 3.816000 3.997100 3.520034 2.699112 1.073206 15 H 2.699949 3.520994 3.997440 3.815423 2.094190 16 H 2.686534 2.929705 3.486993 3.804277 2.090275 6 7 8 9 10 6 C 0.000000 7 H 2.544448 0.000000 8 H 3.063930 1.815625 0.000000 9 H 3.695982 3.040341 2.407787 0.000000 10 H 4.102112 3.796321 4.247789 2.403847 0.000000 11 H 4.012274 3.774912 5.094446 4.247781 2.407774 12 H 3.050440 2.150063 3.774890 3.796333 3.040342 13 H 2.090278 3.778698 4.561767 4.077248 3.277972 14 H 2.094195 3.290803 4.607189 4.886847 4.239746 15 H 1.073210 2.354817 2.952388 4.241157 4.887486 16 H 1.070301 3.001991 2.887981 3.278699 4.079202 11 12 13 14 15 11 H 0.000000 12 H 1.815627 0.000000 13 H 2.889522 3.003080 0.000000 14 H 2.951104 2.354885 1.817569 0.000000 15 H 4.606475 3.289498 3.052016 2.455635 0.000000 16 H 4.563078 3.778658 2.447924 3.052011 1.817580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1773385 3.0822719 2.0767263 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5578124646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000453 0.000000 0.000086 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723718. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.631581638 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 7.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 1.88D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 4.29D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010964987 0.004135731 0.003770232 2 6 0.002267699 0.000776243 0.000227382 3 6 0.002268743 -0.000771595 0.000227240 4 6 0.010966075 -0.004112000 0.003768210 5 6 -0.013889678 0.000176378 -0.004123388 6 6 -0.013889642 -0.000206041 -0.004124549 7 1 0.000439694 0.000464223 0.000068052 8 1 0.001602746 0.000357506 0.000501602 9 1 0.000323788 -0.000078551 0.000019336 10 1 0.000323882 0.000079185 0.000019501 11 1 0.001602673 -0.000354149 0.000501533 12 1 0.000440131 -0.000463149 0.000067859 13 1 -0.000763175 0.000015260 -0.000190010 14 1 -0.000947444 0.000007574 -0.000271332 15 1 -0.000948200 -0.000009474 -0.000271806 16 1 -0.000762278 -0.000017141 -0.000189862 ------------------------------------------------------------------- Cartesian Forces: Max 0.013889678 RMS 0.003938486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 33 Maximum DWI gradient std dev = 0.002443802 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 2.91017 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595248 1.486816 0.563510 2 6 0 1.281627 0.731909 -0.279134 3 6 0 1.283012 -0.729667 -0.278943 4 6 0 0.597983 -1.485667 0.563824 5 6 0 -1.781413 -0.659743 -0.299334 6 6 0 -1.783056 0.656526 -0.298313 7 1 0 0.086301 1.082588 1.412777 8 1 0 0.556284 2.554035 0.457481 9 1 0 1.809181 1.202142 -1.089009 10 1 0 1.811544 -1.199112 -1.088638 11 1 0 0.561090 -2.552989 0.458076 12 1 0 0.088131 -1.082190 1.412906 13 1 0 -1.483933 -1.224483 -1.158631 14 1 0 -2.120667 -1.230467 0.543939 15 1 0 -2.123652 1.225082 0.545889 16 1 0 -1.487080 1.223335 -1.156763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323272 0.000000 3 C 2.468915 1.461576 0.000000 4 C 2.972484 2.468925 1.323276 0.000000 5 C 3.316735 3.364419 3.065290 2.662464 0.000000 6 C 2.662414 3.065670 3.364919 3.316868 1.316271 7 H 1.069430 2.101033 2.752871 2.752903 3.074963 8 H 1.073181 2.094963 3.442841 4.041317 4.045488 9 H 2.070143 1.074863 2.159848 3.379819 4.120991 10 H 3.379819 2.159850 1.074863 2.070139 3.717964 11 H 4.041325 3.442848 2.094963 1.073182 3.105699 12 H 2.752896 2.752887 2.101039 1.069431 2.570101 13 H 3.826212 3.499901 2.945280 2.714671 1.070428 14 H 3.841901 4.012975 3.537367 2.730673 1.073279 15 H 2.731525 3.538334 4.013321 3.841325 2.093823 16 H 2.713826 2.945755 3.501170 3.827088 2.089928 6 7 8 9 10 6 C 0.000000 7 H 2.569796 0.000000 8 H 3.105524 1.816214 0.000000 9 H 3.718476 3.039990 2.406033 0.000000 10 H 4.121790 3.799960 4.248797 2.401255 0.000000 11 H 4.045754 3.788706 5.107026 4.248789 2.406022 12 H 3.074531 2.164779 3.788686 3.799969 3.039991 13 H 2.089932 3.794779 4.588192 4.091204 3.296317 14 H 2.093828 3.312976 4.636378 4.901817 4.257766 15 H 1.073284 2.378170 2.992656 4.259177 4.902465 16 H 1.070426 3.016269 2.924361 3.297026 4.093142 11 12 13 14 15 11 H 0.000000 12 H 1.816216 0.000000 13 H 2.925882 3.017355 0.000000 14 H 2.991363 2.378208 1.817749 0.000000 15 H 4.635663 3.311677 3.052048 2.455552 0.000000 16 H 4.589480 3.794725 2.447820 3.052043 1.817760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1550556 3.0300575 2.0498247 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7864505138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000415 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723718. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.633723948 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 7.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-10 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 4.41D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009962811 0.003593123 0.003328109 2 6 0.002334536 0.000624841 0.000284417 3 6 0.002335192 -0.000620100 0.000284160 4 6 0.009963959 -0.003571782 0.003326580 5 6 -0.012842539 0.000113756 -0.003723364 6 6 -0.012842471 -0.000140913 -0.003724195 7 1 0.000445353 0.000428821 0.000089546 8 1 0.001461174 0.000298772 0.000442158 9 1 0.000316794 -0.000076717 0.000025660 10 1 0.000316800 0.000077341 0.000025758 11 1 0.001461069 -0.000295740 0.000442097 12 1 0.000445789 -0.000427762 0.000089406 13 1 -0.000748937 0.000011787 -0.000184272 14 1 -0.000930350 0.000006989 -0.000260773 15 1 -0.000930949 -0.000008860 -0.000261146 16 1 -0.000748230 -0.000013557 -0.000184141 ------------------------------------------------------------------- Cartesian Forces: Max 0.012842539 RMS 0.003607582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 15 Maximum DWI gradient std dev = 0.002347063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.17479 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610186 1.492034 0.568418 2 6 0 1.285345 0.732792 -0.278652 3 6 0 1.286731 -0.730543 -0.278462 4 6 0 0.612922 -1.490854 0.568730 5 6 0 -1.800833 -0.659516 -0.304882 6 6 0 -1.802476 0.656257 -0.303862 7 1 0 0.094279 1.089946 1.414770 8 1 0 0.582199 2.559877 0.465080 9 1 0 1.814978 1.200788 -1.088544 10 1 0 1.817341 -1.197747 -1.088171 11 1 0 0.587004 -2.558777 0.465674 12 1 0 0.096116 -1.089530 1.414896 13 1 0 -1.497501 -1.224460 -1.162153 14 1 0 -2.137696 -1.230425 0.539315 15 1 0 -2.140692 1.225005 0.541258 16 1 0 -1.500636 1.223282 -1.160283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322806 0.000000 3 C 2.472806 1.463336 0.000000 4 C 2.982889 2.472815 1.322809 0.000000 5 C 3.347362 3.385809 3.088494 2.698246 0.000000 6 C 2.698209 3.088872 3.386304 3.347484 1.315774 7 H 1.069648 2.100923 2.757382 2.765014 3.099882 8 H 1.073197 2.094228 3.446170 4.052174 4.078747 9 H 2.069268 1.074921 2.159935 3.381780 4.141129 10 H 3.381780 2.159936 1.074922 2.069265 3.740911 11 H 4.052180 3.446176 2.094229 1.073197 3.146858 12 H 2.765007 2.757396 2.100928 1.069648 2.596337 13 H 3.849228 3.515059 2.962568 2.742409 1.070554 14 H 3.868266 4.029950 3.556028 2.763076 1.073351 15 H 2.763941 3.557000 4.030301 3.867690 2.093531 16 H 2.741570 2.963030 3.516313 3.850084 2.089678 6 7 8 9 10 6 C 0.000000 7 H 2.596047 0.000000 8 H 3.146699 1.816776 0.000000 9 H 3.741419 3.039683 2.404291 0.000000 10 H 4.141925 3.803577 4.249460 2.398537 0.000000 11 H 4.079000 3.802202 5.118657 4.249453 2.404281 12 H 3.099444 2.179477 3.802184 3.803585 3.039683 13 H 2.089682 3.811925 4.614569 4.106065 3.315775 14 H 2.093535 3.336503 4.665804 4.917759 4.276926 15 H 1.073355 2.403405 3.033450 4.278336 4.918413 16 H 1.070552 3.031902 2.960827 3.316467 4.107986 11 12 13 14 15 11 H 0.000000 12 H 1.816778 0.000000 13 H 2.962327 3.032986 0.000000 14 H 3.032150 2.403416 1.817932 0.000000 15 H 4.665087 3.335209 3.052078 2.455432 0.000000 16 H 4.615836 3.811859 2.447744 3.052074 1.817943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1342670 2.9782265 2.0231486 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0224227894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000371 0.000000 0.000076 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635688615 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-02 7.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-10 6.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 4.43D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009019340 0.003086423 0.002924802 2 6 0.002391145 0.000504880 0.000333870 3 6 0.002391528 -0.000500051 0.000333564 4 6 0.009020409 -0.003067283 0.002923625 5 6 -0.011847844 0.000070076 -0.003349654 6 6 -0.011847766 -0.000094908 -0.003350261 7 1 0.000443562 0.000387745 0.000103473 8 1 0.001312684 0.000246271 0.000383126 9 1 0.000303917 -0.000072540 0.000027581 10 1 0.000303869 0.000073140 0.000027636 11 1 0.001312559 -0.000243570 0.000383069 12 1 0.000443970 -0.000386715 0.000103369 13 1 -0.000722584 0.000009338 -0.000174456 14 1 -0.000901145 0.000006289 -0.000247552 15 1 -0.000901619 -0.000008101 -0.000247848 16 1 -0.000722026 -0.000010993 -0.000174344 ------------------------------------------------------------------- Cartesian Forces: Max 0.011847844 RMS 0.003296906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 68 Maximum DWI gradient std dev = 0.002272739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.43941 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624949 1.496906 0.573133 2 6 0 1.289501 0.733571 -0.278052 3 6 0 1.290887 -0.731313 -0.277862 4 6 0 0.627687 -1.495695 0.573442 5 6 0 -1.820412 -0.659346 -0.310332 6 6 0 -1.822054 0.656047 -0.309313 7 1 0 0.102949 1.097163 1.417130 8 1 0 0.607513 2.565218 0.472229 9 1 0 1.821020 1.199408 -1.088026 10 1 0 1.823382 -1.196354 -1.087654 11 1 0 0.612316 -2.564065 0.472822 12 1 0 0.104794 -1.096726 1.417254 13 1 0 -1.511738 -1.224447 -1.165747 14 1 0 -2.155647 -1.230371 0.534520 15 1 0 -2.158652 1.224915 0.536457 16 1 0 -1.514862 1.223237 -1.163876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322432 0.000000 3 C 2.476414 1.464884 0.000000 4 C 2.992602 2.476422 1.322435 0.000000 5 C 3.377828 3.407758 3.112301 2.733811 0.000000 6 C 2.733785 3.112678 3.408249 3.377940 1.315394 7 H 1.069864 2.100892 2.761796 2.776701 3.125502 8 H 1.073208 2.093552 3.449167 4.062224 4.111573 9 H 2.068464 1.074977 2.159882 3.383504 4.161707 10 H 3.383505 2.159883 1.074977 2.068461 3.764285 11 H 4.062230 3.449173 2.093553 1.073208 3.187390 12 H 2.776695 2.761808 2.100896 1.069865 2.623408 13 H 3.872324 3.531115 2.980977 2.770468 1.070680 14 H 3.895029 4.048011 3.575979 2.796222 1.073418 15 H 2.797098 3.576955 4.048366 3.894454 2.093298 16 H 2.769636 2.981428 3.532353 3.873162 2.089502 6 7 8 9 10 6 C 0.000000 7 H 2.623133 0.000000 8 H 3.187246 1.817308 0.000000 9 H 3.764788 3.039413 2.402590 0.000000 10 H 4.162500 3.807105 4.249823 2.395763 0.000000 11 H 4.111814 3.815201 5.129285 4.249817 2.402581 12 H 3.125058 2.193890 3.815185 3.807111 3.039413 13 H 2.089505 3.829926 4.640663 4.121697 3.336152 14 H 2.093301 3.361201 4.695256 4.934609 4.297124 15 H 1.073422 2.430380 3.074444 4.298534 4.935268 16 H 1.070678 3.048737 2.997036 3.336830 4.123604 11 12 13 14 15 11 H 0.000000 12 H 1.817309 0.000000 13 H 2.998515 3.049816 0.000000 14 H 3.073137 2.430365 1.818120 0.000000 15 H 4.694538 3.359912 3.052109 2.455289 0.000000 16 H 4.641910 3.829850 2.447687 3.052106 1.818131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1150106 2.9268062 1.9967146 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2670007428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000319 0.000000 0.000065 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.637484870 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699777. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 6.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 4.34D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008138749 0.002619548 0.002561068 2 6 0.002435422 0.000409072 0.000372937 3 6 0.002435621 -0.000404174 0.000372629 4 6 0.008139650 -0.002602424 0.002560139 5 6 -0.010910644 0.000039749 -0.003003711 6 6 -0.010910572 -0.000062434 -0.003004172 7 1 0.000436055 0.000343534 0.000111682 8 1 0.001164536 0.000200696 0.000327279 9 1 0.000287754 -0.000066552 0.000026694 10 1 0.000287679 0.000067120 0.000026723 11 1 0.001164398 -0.000198319 0.000327223 12 1 0.000436416 -0.000342543 0.000111603 13 1 -0.000688152 0.000007605 -0.000162012 14 1 -0.000864412 0.000005557 -0.000232961 15 1 -0.000864787 -0.000007289 -0.000233199 16 1 -0.000687712 -0.000009145 -0.000161922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010910644 RMS 0.003007887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000177 at pt 68 Maximum DWI gradient std dev = 0.002192217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.70402 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639528 1.501411 0.577656 2 6 0 1.294128 0.734260 -0.277334 3 6 0 1.295515 -0.731993 -0.277145 4 6 0 0.642268 -1.500168 0.577965 5 6 0 -1.840163 -0.659222 -0.315682 6 6 0 -1.841805 0.655882 -0.314663 7 1 0 0.112272 1.104112 1.419807 8 1 0 0.632010 2.570044 0.478887 9 1 0 1.827266 1.198036 -1.087497 10 1 0 1.829625 -1.194970 -1.087123 11 1 0 0.636812 -2.568841 0.479479 12 1 0 0.114124 -1.103655 1.419929 13 1 0 -1.526530 -1.224441 -1.169368 14 1 0 -2.174458 -1.230312 0.529579 15 1 0 -2.177471 1.224818 0.531511 16 1 0 -1.529646 1.223199 -1.167496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322131 0.000000 3 C 2.479737 1.466253 0.000000 4 C 3.001580 2.479743 1.322133 0.000000 5 C 3.408116 3.430313 3.136759 2.769162 0.000000 6 C 2.769146 3.137135 3.430799 3.408219 1.315105 7 H 1.070076 2.100919 2.766042 2.787807 3.151709 8 H 1.073214 2.092934 3.451850 4.071431 4.143807 9 H 2.067726 1.075029 2.159731 3.385009 4.182719 10 H 3.385010 2.159732 1.075029 2.067724 3.788073 11 H 4.071436 3.451855 2.092935 1.073215 3.227124 12 H 2.787802 2.766052 2.100923 1.070076 2.651246 13 H 3.895404 3.548006 3.000417 2.798728 1.070803 14 H 3.922135 4.067154 3.597198 2.830036 1.073482 15 H 2.830921 3.598177 4.067513 3.921560 2.093112 16 H 2.797905 3.000858 3.549230 3.896225 2.089382 6 7 8 9 10 6 C 0.000000 7 H 2.650984 0.000000 8 H 3.226995 1.817805 0.000000 9 H 3.788573 3.039177 2.400959 0.000000 10 H 4.183509 3.810482 4.249941 2.393007 0.000000 11 H 4.144037 3.827524 5.138887 4.249935 2.400952 12 H 3.151260 2.207767 3.827509 3.810488 3.039177 13 H 2.089386 3.848592 4.666279 4.138000 3.357292 14 H 2.093115 3.386912 4.724567 4.952333 4.318294 15 H 1.073486 2.458976 3.115378 4.319701 4.952996 16 H 1.070801 3.066629 3.032708 3.357959 4.139892 11 12 13 14 15 11 H 0.000000 12 H 1.817806 0.000000 13 H 3.034165 3.067702 0.000000 14 H 3.114066 2.458937 1.818315 0.000000 15 H 4.723848 3.385628 3.052145 2.455133 0.000000 16 H 4.667508 3.848506 2.447643 3.052141 1.818325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0973165 2.8758299 1.9705412 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5212808332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000263 0.000000 0.000051 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723546. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.639123472 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699675. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-02 7.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-10 6.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 4.24D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007323444 0.002194825 0.002236235 2 6 0.002464831 0.000331865 0.000400233 3 6 0.002464915 -0.000326925 0.000399949 4 6 0.007324124 -0.002179536 0.002235475 5 6 -0.010033234 0.000018877 -0.002685909 6 6 -0.010033183 -0.000039582 -0.002686280 7 1 0.000423925 0.000298320 0.000115331 8 1 0.001022227 0.000161996 0.000276509 9 1 0.000270298 -0.000059311 0.000024313 10 1 0.000270216 0.000059842 0.000024329 11 1 0.001022085 -0.000159924 0.000276454 12 1 0.000424227 -0.000297376 0.000115265 13 1 -0.000648586 0.000006378 -0.000147976 14 1 -0.000823376 0.000004869 -0.000217912 15 1 -0.000823671 -0.000006513 -0.000218109 16 1 -0.000648242 -0.000007805 -0.000147907 ------------------------------------------------------------------- Cartesian Forces: Max 0.010033234 RMS 0.002741050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000199 at pt 68 Maximum DWI gradient std dev = 0.002094545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.96864 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653912 1.505527 0.581992 2 6 0 1.299253 0.734872 -0.276502 3 6 0 1.300639 -0.732595 -0.276313 4 6 0 0.656652 -1.504255 0.582299 5 6 0 -1.860092 -0.659135 -0.320927 6 6 0 -1.861734 0.655753 -0.319909 7 1 0 0.122200 1.110678 1.422752 8 1 0 0.655525 2.574354 0.485042 9 1 0 1.833693 1.196708 -1.086978 10 1 0 1.836051 -1.193630 -1.086604 11 1 0 0.660325 -2.573103 0.485633 12 1 0 0.124058 -1.110199 1.422873 13 1 0 -1.541773 -1.224440 -1.172972 14 1 0 -2.194081 -1.230251 0.524512 15 1 0 -2.197101 1.224718 0.526439 16 1 0 -1.544881 1.223165 -1.171098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321887 0.000000 3 C 2.482767 1.467468 0.000000 4 C 3.009782 2.482774 1.321890 0.000000 5 C 3.438202 3.453504 3.161900 2.804290 0.000000 6 C 2.804285 3.162275 3.453986 3.438296 1.314889 7 H 1.070281 2.100988 2.770054 2.798191 3.178385 8 H 1.073217 2.092374 3.454237 4.079768 4.175328 9 H 2.067055 1.075076 2.159522 3.386312 4.204169 10 H 3.386312 2.159523 1.075077 2.067053 3.812272 11 H 4.079773 3.454241 2.092375 1.073217 3.265933 12 H 2.798186 2.770063 2.100991 1.070281 2.679766 13 H 3.918373 3.565669 3.020798 2.827074 1.070924 14 H 3.949537 4.087385 3.619676 2.864454 1.073541 15 H 2.865347 3.620656 4.087746 3.948964 2.092965 16 H 2.826260 3.021230 3.566879 3.919180 2.089306 6 7 8 9 10 6 C 0.000000 7 H 2.679518 0.000000 8 H 3.265818 1.818264 0.000000 9 H 3.812769 3.038973 2.399424 0.000000 10 H 4.204956 3.813658 4.249873 2.390339 0.000000 11 H 4.175547 3.839012 5.147460 4.249867 2.399418 12 H 3.177931 2.220878 3.838999 3.813663 3.038973 13 H 2.089310 3.867734 4.691265 4.154892 3.379069 14 H 2.092968 3.413494 4.753613 4.970915 4.340392 15 H 1.073544 2.489083 3.156059 4.341797 4.971582 16 H 1.070922 3.085429 3.067621 3.379725 4.156770 11 12 13 14 15 11 H 0.000000 12 H 1.818265 0.000000 13 H 3.069055 3.086496 0.000000 14 H 3.154742 2.489023 1.818514 0.000000 15 H 4.752893 3.412214 3.052184 2.454971 0.000000 16 H 4.692477 3.867639 2.447608 3.052181 1.818523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0812053 2.8253418 1.9446503 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7863003231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000204 0.000000 0.000037 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640616045 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699611. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 7.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 5.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 4.19D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006574517 0.001813593 0.001948566 2 6 0.002477176 0.000269246 0.000415570 3 6 0.002477198 -0.000264300 0.000415327 4 6 0.006574955 -0.001799965 0.001947918 5 6 -0.009216165 0.000004797 -0.002395940 6 6 -0.009216143 -0.000023685 -0.002396258 7 1 0.000407879 0.000253860 0.000115240 8 1 0.000889684 0.000129654 0.000231934 9 1 0.000253011 -0.000051377 0.000021477 10 1 0.000252936 0.000051871 0.000021488 11 1 0.000889544 -0.000127861 0.000231881 12 1 0.000408115 -0.000252967 0.000115179 13 1 -0.000606032 0.000005510 -0.000133079 14 1 -0.000780337 0.000004272 -0.000203054 15 1 -0.000780572 -0.000005822 -0.000203218 16 1 -0.000605765 -0.000006827 -0.000133030 ------------------------------------------------------------------- Cartesian Forces: Max 0.009216165 RMS 0.002496286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000209 at pt 45 Maximum DWI gradient std dev = 0.001976895 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.23325 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668084 1.509238 0.586143 2 6 0 1.304890 0.735418 -0.275567 3 6 0 1.306277 -0.733130 -0.275378 4 6 0 0.670825 -1.507937 0.586448 5 6 0 -1.880196 -0.659076 -0.326062 6 6 0 -1.881838 0.655654 -0.325045 7 1 0 0.132667 1.116760 1.425909 8 1 0 0.677946 2.578157 0.490708 9 1 0 1.840302 1.195457 -1.086480 10 1 0 1.842658 -1.192366 -1.086106 11 1 0 0.682744 -2.576861 0.491298 12 1 0 0.134531 -1.116259 1.426028 13 1 0 -1.557365 -1.224441 -1.176516 14 1 0 -2.214482 -1.230189 0.519331 15 1 0 -2.217508 1.224615 0.521254 16 1 0 -1.560466 1.223134 -1.174641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321690 0.000000 3 C 2.485503 1.468549 0.000000 4 C 3.017176 2.485508 1.321692 0.000000 5 C 3.468060 3.477347 3.187736 2.839181 0.000000 6 C 2.839185 3.188110 3.477825 3.468146 1.314732 7 H 1.070475 2.101083 2.773776 2.807729 3.205405 8 H 1.073216 2.091871 3.456343 4.087222 4.206054 9 H 2.066451 1.075119 2.159286 3.387433 4.226066 10 H 3.387433 2.159287 1.075119 2.066450 3.836888 11 H 4.087225 3.456347 2.091872 1.073216 3.303731 12 H 2.807725 2.773783 2.101085 1.070475 2.708867 13 H 3.941141 3.584029 3.042019 2.855388 1.071041 14 H 3.977199 4.108705 3.643401 2.899422 1.073595 15 H 2.900321 3.644383 4.109069 3.976626 2.092849 16 H 2.854584 3.042444 3.585227 3.941933 2.089265 6 7 8 9 10 6 C 0.000000 7 H 2.708633 0.000000 8 H 3.303629 1.818684 0.000000 9 H 3.837381 3.038800 2.398010 0.000000 10 H 4.226850 3.816589 4.249676 2.387824 0.000000 11 H 4.206263 3.849535 5.155020 4.249671 2.398005 12 H 3.204946 2.233020 3.849524 3.816593 3.038800 13 H 2.089269 3.887165 4.715507 4.172308 3.401376 14 H 2.092851 3.440809 4.782307 4.990357 4.363398 15 H 1.073598 2.520587 3.196352 4.364800 4.991027 16 H 1.071040 3.104976 3.101607 3.402023 4.174174 11 12 13 14 15 11 H 0.000000 12 H 1.818685 0.000000 13 H 3.103019 3.106034 0.000000 14 H 3.195032 2.520504 1.818717 0.000000 15 H 4.781587 3.439534 3.052227 2.454807 0.000000 16 H 4.716704 3.887062 2.447578 3.052224 1.818726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0666858 2.7753968 1.9190664 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0630617023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000143 0.000000 0.000022 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.641974544 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699531. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 8.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-10 6.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 4.12D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005891773 0.001476367 0.001695646 2 6 0.002471094 0.000218214 0.000419769 3 6 0.002471093 -0.000213301 0.000419576 4 6 0.005891967 -0.001464234 0.001695070 5 6 -0.008458769 -0.000004482 -0.002132989 6 6 -0.008458783 -0.000012741 -0.002133281 7 1 0.000388571 0.000211620 0.000112057 8 1 0.000769413 0.000102912 0.000193971 9 1 0.000236841 -0.000043264 0.000018883 10 1 0.000236784 0.000043724 0.000018896 11 1 0.000769280 -0.000101368 0.000193922 12 1 0.000388740 -0.000210781 0.000111994 13 1 -0.000562082 0.000004914 -0.000117851 14 1 -0.000736928 0.000003796 -0.000188850 15 1 -0.000737116 -0.000005252 -0.000188991 16 1 -0.000561878 -0.000006123 -0.000117820 ------------------------------------------------------------------- Cartesian Forces: Max 0.008458783 RMS 0.002272989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.001846965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.49787 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682031 1.512535 0.590113 2 6 0 1.311045 0.735905 -0.274539 3 6 0 1.312432 -0.733605 -0.274351 4 6 0 0.684772 -1.511205 0.590417 5 6 0 -1.900468 -0.659041 -0.331081 6 6 0 -1.902109 0.655578 -0.330065 7 1 0 0.143594 1.122278 1.429217 8 1 0 0.699214 2.581468 0.495924 9 1 0 1.847108 1.194311 -1.085997 10 1 0 1.849463 -1.191207 -1.085622 11 1 0 0.704009 -2.580129 0.496512 12 1 0 0.145462 -1.121753 1.429333 13 1 0 -1.573200 -1.224445 -1.179955 14 1 0 -2.235636 -1.230127 0.514043 15 1 0 -2.238667 1.224512 0.515962 16 1 0 -1.576296 1.223104 -1.178080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321529 0.000000 3 C 2.487941 1.469511 0.000000 4 C 3.023741 2.487945 1.321531 0.000000 5 C 3.497662 3.501841 3.214265 2.873814 0.000000 6 C 2.873827 3.214638 3.502314 3.497741 1.314621 7 H 1.070658 2.101193 2.777161 2.816326 3.232636 8 H 1.073213 2.091424 3.458189 4.093789 4.235940 9 H 2.065918 1.075157 2.159052 3.388393 4.248427 10 H 3.388393 2.159053 1.075157 2.065916 3.861931 11 H 4.093793 3.458192 2.091425 1.073213 3.340477 12 H 2.816322 2.777168 2.101195 1.070658 2.738428 13 H 3.963618 3.603002 3.063970 2.883554 1.071154 14 H 4.005092 4.131113 3.668363 2.934897 1.073644 15 H 2.935802 3.669345 4.131479 4.004521 2.092757 16 H 2.882761 3.064390 3.604189 3.964398 2.089250 6 7 8 9 10 6 C 0.000000 7 H 2.738209 0.000000 8 H 3.340389 1.819062 0.000000 9 H 3.862421 3.038659 2.396735 0.000000 10 H 4.249209 3.819243 4.249404 2.385519 0.000000 11 H 4.236140 3.858992 5.161599 4.249400 2.396730 12 H 3.232172 2.244031 3.858982 3.819245 3.038658 13 H 2.089253 3.906695 4.738925 4.190193 3.424124 14 H 2.092760 3.468730 4.810606 5.010671 4.387308 15 H 1.073647 2.553362 3.236183 4.388706 5.011345 16 H 1.071153 3.125089 3.134547 3.424763 4.192048 11 12 13 14 15 11 H 0.000000 12 H 1.819063 0.000000 13 H 3.135937 3.126137 0.000000 14 H 3.234861 2.553259 1.818923 0.000000 15 H 4.809887 3.467460 3.052273 2.454641 0.000000 16 H 4.740108 3.906585 2.447551 3.052270 1.818932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0537498 2.7260588 1.8938145 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3524995082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000082 0.000000 0.000009 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723260. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.643210811 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699299. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 8.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-10 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-12 4.31D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005273811 0.001182848 0.001474495 2 6 0.002446271 0.000176548 0.000414444 3 6 0.002446279 -0.000171705 0.000414306 4 6 0.005273774 -0.001172055 0.001473962 5 6 -0.007759436 -0.000010415 -0.001895856 6 6 -0.007759490 -0.000005288 -0.001896138 7 1 0.000366673 0.000172739 0.000106403 8 1 0.000662666 0.000080953 0.000162452 9 1 0.000222289 -0.000035412 0.000016929 10 1 0.000222256 0.000035842 0.000016950 11 1 0.000662543 -0.000079628 0.000162408 12 1 0.000366775 -0.000171958 0.000106333 13 1 -0.000517917 0.000004530 -0.000102662 14 1 -0.000694290 0.000003459 -0.000175627 15 1 -0.000694441 -0.000004821 -0.000175751 16 1 -0.000517763 -0.000005638 -0.000102648 ------------------------------------------------------------------- Cartesian Forces: Max 0.007759490 RMS 0.002070157 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= -0.0000000069 Current lowest Hessian eigenvalue = 0.0000009255 Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000206 at pt 45 Maximum DWI gradient std dev = 0.001716369 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.76248 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695740 1.515416 0.593906 2 6 0 1.317712 0.736340 -0.273434 3 6 0 1.319099 -0.734027 -0.273247 4 6 0 0.698481 -1.514058 0.594209 5 6 0 -1.920891 -0.659025 -0.335979 6 6 0 -1.922533 0.655520 -0.334963 7 1 0 0.154889 1.127174 1.432610 8 1 0 0.719320 2.584311 0.500739 9 1 0 1.854140 1.193291 -1.085513 10 1 0 1.856494 -1.190173 -1.085137 11 1 0 0.724112 -2.582930 0.501327 12 1 0 0.156759 -1.126625 1.432724 13 1 0 -1.589174 -1.224449 -1.183246 14 1 0 -2.257524 -1.230066 0.508651 15 1 0 -2.260561 1.224408 0.510566 16 1 0 -1.592265 1.223075 -1.181371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321396 0.000000 3 C 2.490085 1.470368 0.000000 4 C 3.029474 2.490089 1.321398 0.000000 5 C 3.526986 3.526968 3.241464 2.908167 0.000000 6 C 2.908190 3.241836 3.527439 3.527058 1.314547 7 H 1.070829 2.101308 2.780179 2.823917 3.259950 8 H 1.073207 2.091031 3.459791 4.099487 4.264978 9 H 2.065455 1.075188 2.158842 3.389211 4.271268 10 H 3.389211 2.158843 1.075189 2.065454 3.887415 11 H 4.099490 3.459794 2.091032 1.073207 3.376171 12 H 2.823914 2.780185 2.101309 1.070829 2.768318 13 H 3.985720 3.622491 3.086529 2.911457 1.071262 14 H 4.033200 4.154603 3.694543 2.970847 1.073689 15 H 2.971757 3.695525 4.154971 4.032631 2.092685 16 H 2.910676 3.086944 3.623668 3.986488 2.089254 6 7 8 9 10 6 C 0.000000 7 H 2.768114 0.000000 8 H 3.376095 1.819399 0.000000 9 H 3.887901 3.038547 2.395610 0.000000 10 H 4.272048 3.821597 4.249106 2.383466 0.000000 11 H 4.265170 3.867321 5.167243 4.249102 2.395606 12 H 3.259480 2.253799 3.867313 3.821600 3.038546 13 H 2.089258 3.926142 4.761471 4.208495 3.447235 14 H 2.092687 3.497144 4.838505 5.031878 4.412131 15 H 1.073692 2.587280 3.275534 4.413524 5.032555 16 H 1.071261 3.145574 3.166367 3.447866 4.210340 11 12 13 14 15 11 H 0.000000 12 H 1.819400 0.000000 13 H 3.167736 3.146609 0.000000 14 H 3.274210 2.587155 1.819131 0.000000 15 H 4.837787 3.495878 3.052320 2.454477 0.000000 16 H 4.762641 3.926023 2.447527 3.052318 1.819140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0423683 2.6773972 1.8689175 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6554199906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000023 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723178. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.644336236 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699197. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 8.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 6.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-12 4.58D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004718051 0.000931874 0.001281769 2 6 0.002403477 0.000142552 0.000401726 3 6 0.002403516 -0.000137815 0.000401645 4 6 0.004717807 -0.000922273 0.001281261 5 6 -0.007115800 -0.000014085 -0.001683023 6 6 -0.007115895 -0.000000230 -0.001683303 7 1 0.000342909 0.000138019 0.000098898 8 1 0.000569651 0.000063016 0.000136767 9 1 0.000209501 -0.000028159 0.000015761 10 1 0.000209496 0.000028563 0.000015792 11 1 0.000569539 -0.000061880 0.000136729 12 1 0.000342946 -0.000137295 0.000098819 13 1 -0.000474404 0.000004329 -0.000087759 14 1 -0.000653189 0.000003270 -0.000163606 15 1 -0.000653312 -0.000004543 -0.000163718 16 1 -0.000474291 -0.000005339 -0.000087758 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115895 RMS 0.001886481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000197 at pt 45 Maximum DWI gradient std dev = 0.001598563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 5.02709 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709202 1.517888 0.597526 2 6 0 1.324874 0.736729 -0.272266 3 6 0 1.326261 -0.734401 -0.272078 4 6 0 0.711942 -1.516503 0.597827 5 6 0 -1.941449 -0.659023 -0.340748 6 6 0 -1.943091 0.655477 -0.339734 7 1 0 0.166451 1.131419 1.436021 8 1 0 0.738296 2.586713 0.505212 9 1 0 1.861433 1.192410 -1.085005 10 1 0 1.863788 -1.189278 -1.084628 11 1 0 0.743085 -2.585295 0.505798 12 1 0 0.168321 -1.130846 1.436132 13 1 0 -1.605180 -1.224454 -1.186346 14 1 0 -2.280136 -1.230007 0.503151 15 1 0 -2.283177 1.224304 0.505062 16 1 0 -1.608267 1.223046 -1.184470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321287 0.000000 3 C 2.491943 1.471131 0.000000 4 C 3.034392 2.491947 1.321289 0.000000 5 C 3.556016 3.552700 3.269300 2.942223 0.000000 6 C 2.942255 3.269671 3.553167 3.556081 1.314502 7 H 1.070986 2.101421 2.782813 2.830481 3.287223 8 H 1.073199 2.090691 3.461168 4.104346 4.293190 9 H 2.065062 1.075214 2.158671 3.389905 4.294605 10 H 3.389905 2.158672 1.075214 2.065061 3.913355 11 H 4.104348 3.461171 2.090692 1.073199 3.410848 12 H 2.830478 2.782818 2.101422 1.070986 2.798401 13 H 4.007368 3.642389 3.109562 2.938982 1.071366 14 H 4.061523 4.179164 3.721921 3.007253 1.073730 15 H 3.008168 3.722902 4.179535 4.060956 2.092629 16 H 2.938214 3.109973 3.643557 4.008126 2.089273 6 7 8 9 10 6 C 0.000000 7 H 2.798212 0.000000 8 H 3.410783 1.819696 0.000000 9 H 3.913838 3.038463 2.394642 0.000000 10 H 4.295383 3.823645 4.248816 2.381689 0.000000 11 H 4.293375 3.874505 5.172010 4.248813 2.394638 12 H 3.286747 2.262266 3.874497 3.823647 3.038462 13 H 2.089277 3.945329 4.783120 4.227162 3.470637 14 H 2.092631 3.525956 4.866033 5.054002 4.437883 15 H 1.073733 2.622211 3.314431 4.439270 5.054682 16 H 1.071364 3.166227 3.197025 3.471260 4.229000 11 12 13 14 15 11 H 0.000000 12 H 1.819697 0.000000 13 H 3.198372 3.167247 0.000000 14 H 3.313107 2.622065 1.819339 0.000000 15 H 4.865317 3.524694 3.052369 2.454313 0.000000 16 H 4.784279 3.945203 2.447503 3.052367 1.819348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0324891 2.6294818 1.8443941 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9724389559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000032 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.645361502 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699037. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 8.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 1.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 4.76D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004220867 0.000721389 0.001113971 2 6 0.002344411 0.000114885 0.000383932 3 6 0.002344498 -0.000110286 0.000383910 4 6 0.004220445 -0.000712848 0.001113476 5 6 -0.006524880 -0.000016300 -0.001492728 6 6 -0.006525016 0.000003247 -0.001493010 7 1 0.000318025 0.000107919 0.000090153 8 1 0.000489776 0.000048451 0.000116035 9 1 0.000198365 -0.000021732 0.000015343 10 1 0.000198391 0.000022113 0.000015386 11 1 0.000489677 -0.000047476 0.000116004 12 1 0.000318003 -0.000107255 0.000090062 13 1 -0.000432171 0.000004293 -0.000073282 14 1 -0.000614099 0.000003239 -0.000152928 15 1 -0.000614201 -0.000004427 -0.000153031 16 1 -0.000432091 -0.000005212 -0.000073293 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525016 RMS 0.001720442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 45 Maximum DWI gradient std dev = 0.001507581 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 5.29171 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722414 1.519971 0.600975 2 6 0 1.332507 0.737077 -0.271045 3 6 0 1.333893 -0.734734 -0.270857 4 6 0 0.725152 -1.518559 0.601274 5 6 0 -1.962121 -0.659033 -0.345385 6 6 0 -1.963763 0.655446 -0.344372 7 1 0 0.178178 1.135016 1.439389 8 1 0 0.756206 2.588711 0.509397 9 1 0 1.869024 1.191672 -1.084447 10 1 0 1.871380 -1.188526 -1.084068 11 1 0 0.760992 -2.587257 0.509982 12 1 0 0.180046 -1.134418 1.439496 13 1 0 -1.621110 -1.224458 -1.189209 14 1 0 -2.303469 -1.229948 0.497535 15 1 0 -2.306515 1.224201 0.499443 16 1 0 -1.624194 1.223017 -1.187334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321195 0.000000 3 C 2.493531 1.471812 0.000000 4 C 3.038532 2.493534 1.321197 0.000000 5 C 3.584743 3.578997 3.297726 2.975967 0.000000 6 C 2.976009 3.298095 3.579461 3.584802 1.314480 7 H 1.071131 2.101527 2.785065 2.836032 3.314349 8 H 1.073189 2.090398 3.462342 4.108415 4.320624 9 H 2.064737 1.075235 2.158549 3.390494 4.318447 10 H 3.390494 2.158549 1.075235 2.064737 3.939764 11 H 4.108418 3.462344 2.090399 1.073189 3.444567 12 H 2.836030 2.785069 2.101527 1.071130 2.828545 13 H 4.028493 3.662580 3.132929 2.966019 1.071463 14 H 4.090076 4.204785 3.750476 3.044109 1.073768 15 H 3.045028 3.751455 4.205159 4.089511 2.092584 16 H 2.965265 3.133337 3.663741 4.029241 2.089303 6 7 8 9 10 6 C 0.000000 7 H 2.828374 0.000000 8 H 3.444513 1.819954 0.000000 9 H 3.940241 3.038406 2.393829 0.000000 10 H 4.319225 3.825390 4.248560 2.380199 0.000000 11 H 4.320802 3.880565 5.175971 4.248558 2.393826 12 H 3.313867 2.269435 3.880559 3.825392 3.038406 13 H 2.089306 3.964099 4.803869 4.246138 3.494257 14 H 2.092586 3.555097 4.893252 5.077067 4.464588 15 H 1.073771 2.658036 3.352946 4.465969 5.077751 16 H 1.071462 3.186842 3.226503 3.494873 4.247969 11 12 13 14 15 11 H 0.000000 12 H 1.819955 0.000000 13 H 3.227829 3.187845 0.000000 14 H 3.351621 2.657868 1.819547 0.000000 15 H 4.892537 3.553839 3.052418 2.454152 0.000000 16 H 4.805017 3.963965 2.447478 3.052415 1.819555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0240370 2.5823788 1.8202567 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3039381136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000083 0.000000 -0.000016 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646296423 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699037. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 8.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 1.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 7.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 5.02D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003777811 0.000548499 0.000967665 2 6 0.002271439 0.000092453 0.000363258 3 6 0.002271588 -0.000088018 0.000363296 4 6 0.003777244 -0.000540895 0.000967176 5 6 -0.005983242 -0.000017658 -0.001323039 6 6 -0.005983418 0.000005752 -0.001323323 7 1 0.000292737 0.000082580 0.000080728 8 1 0.000421914 0.000036727 0.000099278 9 1 0.000188625 -0.000016251 0.000015534 10 1 0.000188683 0.000016611 0.000015591 11 1 0.000421830 -0.000035887 0.000099256 12 1 0.000292661 -0.000081973 0.000080623 13 1 -0.000391651 0.000004422 -0.000059286 14 1 -0.000577269 0.000003377 -0.000143677 15 1 -0.000577355 -0.000004486 -0.000143772 16 1 -0.000391597 -0.000005254 -0.000059307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983418 RMS 0.001570410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000170 at pt 45 Maximum DWI gradient std dev = 0.001458973 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 5.55633 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735373 1.521693 0.604255 2 6 0 1.340580 0.737388 -0.269782 3 6 0 1.341968 -0.735030 -0.269594 4 6 0 0.738109 -1.520255 0.604552 5 6 0 -1.982887 -0.659052 -0.349885 6 6 0 -1.984530 0.655423 -0.348873 7 1 0 0.189974 1.137991 1.442655 8 1 0 0.773136 2.590346 0.513338 9 1 0 1.876946 1.191075 -1.083810 10 1 0 1.879306 -1.187913 -1.083428 11 1 0 0.777920 -2.588858 0.513922 12 1 0 0.191838 -1.137369 1.442757 13 1 0 -1.636857 -1.224462 -1.191792 14 1 0 -2.327530 -1.229891 0.491789 15 1 0 -2.330580 1.224097 0.493692 16 1 0 -1.639940 1.222988 -1.189918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321117 0.000000 3 C 2.494868 1.472419 0.000000 4 C 3.041950 2.494872 1.321119 0.000000 5 C 3.613166 3.605814 3.326692 3.009393 0.000000 6 C 3.009444 3.327060 3.606277 3.613220 1.314476 7 H 1.071262 2.101623 2.786950 2.840623 3.341241 8 H 1.073177 2.090149 3.463333 4.111762 4.347344 9 H 2.064476 1.075250 2.158479 3.390992 4.342801 10 H 3.390992 2.158479 1.075250 2.064475 3.966650 11 H 4.111764 3.463335 2.090149 1.073178 3.477408 12 H 2.840621 2.786954 2.101623 1.071262 2.858633 13 H 4.049028 3.682946 3.156484 2.992459 1.071556 14 H 4.118888 4.231455 3.780186 3.081424 1.073802 15 H 3.082346 3.781163 4.231831 4.118327 2.092549 16 H 2.991721 3.156890 3.684101 4.049768 2.089340 6 7 8 9 10 6 C 0.000000 7 H 2.858481 0.000000 8 H 3.477363 1.820177 0.000000 9 H 3.967122 3.038374 2.393165 0.000000 10 H 4.343580 3.826848 4.248355 2.378989 0.000000 11 H 4.347517 3.885566 5.179206 4.248352 2.393162 12 H 3.340751 2.275360 3.885561 3.826850 3.038374 13 H 2.089343 3.982312 4.823722 4.265359 3.518023 14 H 2.092551 3.584528 4.920244 5.101099 4.492276 15 H 1.073805 2.694650 3.391176 4.493649 5.101788 16 H 1.071554 3.207218 3.254794 3.518631 4.267186 11 12 13 14 15 11 H 0.000000 12 H 1.820177 0.000000 13 H 3.256100 3.208202 0.000000 14 H 3.389852 2.694460 1.819753 0.000000 15 H 4.919533 3.583272 3.052466 2.453991 0.000000 16 H 4.824861 3.982169 2.447452 3.052463 1.819760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0169168 2.5361476 1.7965114 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6500519810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000129 0.000000 -0.000021 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722946. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647149873 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698877. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 8.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 7.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 5.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003383902 0.000409593 0.000839665 2 6 0.002187294 0.000074339 0.000341540 3 6 0.002187512 -0.000070086 0.000341638 4 6 0.003383220 -0.000402817 0.000839177 5 6 -0.005487167 -0.000018605 -0.001171945 6 6 -0.005487383 0.000007743 -0.001172228 7 1 0.000267669 0.000061863 0.000071095 8 1 0.000364646 0.000027406 0.000085566 9 1 0.000179972 -0.000011743 0.000016155 10 1 0.000180062 0.000012086 0.000016227 11 1 0.000364578 -0.000026680 0.000085552 12 1 0.000267545 -0.000061312 0.000070976 13 1 -0.000353128 0.000004725 -0.000045755 14 1 -0.000542777 0.000003704 -0.000135896 15 1 -0.000542850 -0.000004738 -0.000135985 16 1 -0.000353094 -0.000005476 -0.000045783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487383 RMS 0.001434735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 45 Maximum DWI gradient std dev = 0.001472633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 5.82094 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748084 1.523090 0.607366 2 6 0 1.349062 0.737667 -0.268483 3 6 0 1.350450 -0.735293 -0.268294 4 6 0 0.750817 -1.521627 0.607661 5 6 0 -2.003728 -0.659077 -0.354246 6 6 0 -2.005372 0.655407 -0.353235 7 1 0 0.201751 1.140394 1.445770 8 1 0 0.789183 2.591659 0.517068 9 1 0 1.885230 1.190608 -1.083070 10 1 0 1.887595 -1.187431 -1.082684 11 1 0 0.793964 -2.590140 0.517652 12 1 0 0.203608 -1.139748 1.445865 13 1 0 -1.652317 -1.224463 -1.194047 14 1 0 -2.352335 -1.229835 0.485890 15 1 0 -2.355389 1.223994 0.487790 16 1 0 -1.655398 1.222958 -1.192175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321050 0.000000 3 C 2.495981 1.472961 0.000000 4 C 3.044718 2.495984 1.321052 0.000000 5 C 3.641294 3.633105 3.356145 3.042495 0.000000 6 C 3.042556 3.356512 3.633567 3.641343 1.314486 7 H 1.071381 2.101707 2.788499 2.844337 3.367832 8 H 1.073165 2.089938 3.464163 4.114462 4.373423 9 H 2.064272 1.075260 2.158459 3.391413 4.367667 10 H 3.391413 2.158459 1.075260 2.064271 3.994018 11 H 4.114464 3.464165 2.089939 1.073165 3.509457 12 H 2.844335 2.788502 2.101708 1.071381 2.888560 13 H 4.068914 3.703363 3.180081 3.018197 1.071643 14 H 4.148006 4.259164 3.811034 3.119218 1.073834 15 H 3.120144 3.812009 4.259544 4.147447 2.092522 16 H 3.017474 3.180486 3.704514 4.069646 2.089381 6 7 8 9 10 6 C 0.000000 7 H 2.888429 0.000000 8 H 3.509421 1.820367 0.000000 9 H 3.994482 3.038364 2.392636 0.000000 10 H 4.368448 3.828044 4.248205 2.378041 0.000000 11 H 4.373591 3.889601 5.181801 4.248203 2.392633 12 H 3.367333 2.280142 3.889597 3.828045 3.038363 13 H 2.089384 3.999844 4.842688 4.284755 3.541856 14 H 2.092523 3.614237 4.947113 5.126123 4.520976 15 H 1.073837 2.731973 3.429241 4.522340 5.126819 16 H 1.071642 3.227161 3.281894 3.542456 4.286579 11 12 13 14 15 11 H 0.000000 12 H 1.820368 0.000000 13 H 3.283181 3.228122 0.000000 14 H 3.427919 2.731759 1.819957 0.000000 15 H 4.946406 3.612983 3.052512 2.453832 0.000000 16 H 4.843820 3.999692 2.447424 3.052510 1.819964 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0110186 2.4908382 1.7731576 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0106883599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000170 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647929775 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698839. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 8.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 8.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 5.35D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003033935 0.000300541 0.000727156 2 6 0.002094787 0.000059767 0.000320119 3 6 0.002095082 -0.000055711 0.000320280 4 6 0.003033167 -0.000294497 0.000726668 5 6 -0.005032828 -0.000019480 -0.001037432 6 6 -0.005033081 0.000009567 -0.001037710 7 1 0.000243315 0.000045411 0.000061616 8 1 0.000316463 0.000020117 0.000074109 9 1 0.000172111 -0.000008166 0.000017036 10 1 0.000172232 0.000008492 0.000017125 11 1 0.000316410 -0.000019486 0.000074103 12 1 0.000243149 -0.000044915 0.000061483 13 1 -0.000316773 0.000005222 -0.000032608 14 1 -0.000510575 0.000004245 -0.000129609 15 1 -0.000510639 -0.000005210 -0.000129694 16 1 -0.000316755 -0.000005898 -0.000032643 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033081 RMS 0.001311827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.001576526 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.08556 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760551 1.524203 0.610306 2 6 0 1.357918 0.737919 -0.267150 3 6 0 1.359308 -0.735527 -0.266961 4 6 0 0.763280 -1.522715 0.610599 5 6 0 -2.024627 -0.659108 -0.358464 6 6 0 -2.026272 0.655397 -0.357455 7 1 0 0.213429 1.142291 1.448691 8 1 0 0.804444 2.592698 0.520605 9 1 0 1.893898 1.190259 -1.082204 10 1 0 1.896270 -1.187065 -1.081813 11 1 0 0.809224 -2.591148 0.521189 12 1 0 0.215277 -1.141621 1.448780 13 1 0 -1.667382 -1.224463 -1.195926 14 1 0 -2.377908 -1.229781 0.479813 15 1 0 -2.380967 1.223891 0.481709 16 1 0 -1.670463 1.222926 -1.194056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320992 0.000000 3 C 2.496896 1.473446 0.000000 4 C 3.046919 2.496898 1.320994 0.000000 5 C 3.669139 3.660824 3.386035 3.075277 0.000000 6 C 3.075348 3.386400 3.661286 3.669183 1.314506 7 H 1.071489 2.101781 2.789749 2.847278 3.394075 8 H 1.073151 2.089761 3.464855 4.116603 4.398938 9 H 2.064118 1.075266 2.158485 3.391770 4.393039 10 H 3.391769 2.158486 1.075267 2.064118 4.021866 11 H 4.116604 3.464856 2.089761 1.073152 3.540802 12 H 2.847276 2.789751 2.101781 1.071489 2.918239 13 H 4.088092 3.723709 3.203575 3.043125 1.071724 14 H 4.177485 4.287912 3.843012 3.157528 1.073864 15 H 3.158458 3.843985 4.288296 4.176930 2.092500 16 H 3.042419 3.203978 3.724857 4.088817 2.089425 6 7 8 9 10 6 C 0.000000 7 H 2.918131 0.000000 8 H 3.540774 1.820529 0.000000 9 H 4.022322 3.038372 2.392225 0.000000 10 H 4.393825 3.829008 4.248110 2.377325 0.000000 11 H 4.399103 3.892788 5.183848 4.248108 2.392223 12 H 3.393567 2.283912 3.892783 3.829009 3.038371 13 H 2.089428 4.016588 4.860774 4.304245 3.565675 14 H 2.092501 3.644239 4.973970 5.152166 4.550725 15 H 1.073867 2.769947 3.467274 4.552079 5.152869 16 H 1.071723 3.246485 3.307794 3.566265 4.306070 11 12 13 14 15 11 H 0.000000 12 H 1.820529 0.000000 13 H 3.309062 3.247420 0.000000 14 H 3.465955 2.769707 1.820159 0.000000 15 H 4.973268 3.642986 3.052557 2.453675 0.000000 16 H 4.861900 4.016425 2.447392 3.052554 1.820166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0062252 2.4464904 1.7501902 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3855774523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000205 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722860. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.648643151 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698759. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 8.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 8.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 5.48D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002722758 0.000216937 0.000627756 2 6 0.001996597 0.000048078 0.000299829 3 6 0.001996975 -0.000044227 0.000300055 4 6 0.002721926 -0.000211540 0.000627266 5 6 -0.004616445 -0.000020552 -0.000917558 6 6 -0.004616732 0.000011502 -0.000917827 7 1 0.000220026 0.000032721 0.000052540 8 1 0.000275907 0.000014527 0.000064297 9 1 0.000164806 -0.000005426 0.000018039 10 1 0.000164958 0.000005738 0.000018145 11 1 0.000275870 -0.000013977 0.000064300 12 1 0.000219822 -0.000032275 0.000052392 13 1 -0.000282677 0.000005946 -0.000019714 14 1 -0.000480532 0.000005035 -0.000124842 15 1 -0.000480588 -0.000005936 -0.000124923 16 1 -0.000282672 -0.000006553 -0.000019754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616732 RMS 0.001200216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000124 at pt 45 Maximum DWI gradient std dev = 0.001806078 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.35018 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772779 1.525076 0.613072 2 6 0 1.367118 0.738145 -0.265784 3 6 0 1.368510 -0.735736 -0.265593 4 6 0 0.775505 -1.523563 0.613362 5 6 0 -2.045567 -0.659143 -0.362538 6 6 0 -2.047213 0.655391 -0.361529 7 1 0 0.224942 1.143756 1.451384 8 1 0 0.819015 2.593507 0.523957 9 1 0 1.902969 1.190009 -1.081191 10 1 0 1.905350 -1.186798 -1.080793 11 1 0 0.823793 -2.591928 0.524541 12 1 0 0.226777 -1.143062 1.451464 13 1 0 -1.681947 -1.224460 -1.197376 14 1 0 -2.404286 -1.229728 0.473524 15 1 0 -2.407349 1.223788 0.475416 16 1 0 -1.685028 1.222893 -1.195507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320941 0.000000 3 C 2.497642 1.473882 0.000000 4 C 3.048640 2.497645 1.320942 0.000000 5 C 3.696715 3.688928 3.416312 3.107740 0.000000 6 C 3.107822 3.416675 3.689390 3.696754 1.314535 7 H 1.071587 2.101845 2.790743 2.849560 3.419937 8 H 1.073137 2.089611 3.465428 4.118270 4.423961 9 H 2.064006 1.075269 2.158550 3.392072 4.418909 10 H 3.392072 2.158551 1.075270 2.064006 4.050192 11 H 4.118271 3.465430 2.089612 1.073138 3.571525 12 H 2.849558 2.790745 2.101845 1.071586 2.947597 13 H 4.106501 3.743859 3.226819 3.067133 1.071801 14 H 4.207394 4.317707 3.876121 3.196399 1.073893 15 H 3.197333 3.877090 4.318095 4.206843 2.092482 16 H 3.066446 3.227222 3.745005 4.107220 2.089470 6 7 8 9 10 6 C 0.000000 7 H 2.947515 0.000000 8 H 3.571504 1.820665 0.000000 9 H 4.050638 3.038396 2.391916 0.000000 10 H 4.419701 3.829774 4.248064 2.376808 0.000000 11 H 4.424124 3.895252 5.185437 4.248063 2.391914 12 H 3.419416 2.286819 3.895249 3.829775 3.038395 13 H 2.089473 4.032444 4.877978 4.323746 3.589389 14 H 2.092483 3.674572 5.000934 5.179257 4.581562 15 H 1.073895 2.808537 3.505411 4.582903 5.179970 16 H 1.071800 3.265009 3.332472 3.589968 4.325573 11 12 13 14 15 11 H 0.000000 12 H 1.820666 0.000000 13 H 3.333722 3.265916 0.000000 14 H 3.504096 2.808268 1.820359 0.000000 15 H 5.000238 3.673319 3.052599 2.453519 0.000000 16 H 4.879099 4.032270 2.447355 3.052596 1.820366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0024195 2.4031342 1.7276005 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7743396232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000236 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.649296200 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698721. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 8.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 1.18D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 8.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 5.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002445494 0.000154349 0.000539507 2 6 0.001895131 0.000038719 0.000281059 3 6 0.001895600 -0.000035077 0.000281352 4 6 0.002444617 -0.000149525 0.000539013 5 6 -0.004234419 -0.000022051 -0.000810515 6 6 -0.004234738 0.000013788 -0.000810769 7 1 0.000198019 0.000023208 0.000044012 8 1 0.000241657 0.000010334 0.000055703 9 1 0.000157887 -0.000003404 0.000019066 10 1 0.000158071 0.000003703 0.000019191 11 1 0.000241638 -0.000009851 0.000055716 12 1 0.000197780 -0.000022809 0.000043846 13 1 -0.000250882 0.000006943 -0.000006897 14 1 -0.000452461 0.000006121 -0.000121633 15 1 -0.000452509 -0.000006962 -0.000121712 16 1 -0.000250885 -0.000007486 -0.000006941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234738 RMS 0.001098586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 45 Maximum DWI gradient std dev = 0.002205940 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.61481 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784775 1.525750 0.615658 2 6 0 1.376631 0.738351 -0.264383 3 6 0 1.378026 -0.735924 -0.264191 4 6 0 0.787496 -1.524214 0.615946 5 6 0 -2.066533 -0.659181 -0.366462 6 6 0 -2.068181 0.655388 -0.365455 7 1 0 0.236230 1.144865 1.453818 8 1 0 0.832979 2.594128 0.527120 9 1 0 1.912457 1.189841 -1.080014 10 1 0 1.914850 -1.186612 -1.079607 11 1 0 0.837756 -2.592522 0.527705 12 1 0 0.238049 -1.144149 1.453887 13 1 0 -1.695904 -1.224453 -1.198335 14 1 0 -2.431515 -1.229676 0.466981 15 1 0 -2.434583 1.223685 0.468869 16 1 0 -1.698986 1.222858 -1.196469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320896 0.000000 3 C 2.498249 1.474275 0.000000 4 C 3.049966 2.498251 1.320897 0.000000 5 C 3.724035 3.717377 3.446931 3.139887 0.000000 6 C 3.139979 3.447293 3.717841 3.724071 1.314570 7 H 1.071675 2.101901 2.791527 2.851300 3.445391 8 H 1.073123 2.089484 3.465904 4.119551 4.448559 9 H 2.063929 1.075270 2.158646 3.392331 4.445267 10 H 3.392331 2.158646 1.075270 2.063929 4.078992 11 H 4.119552 3.465906 2.089485 1.073123 3.601699 12 H 2.851298 2.791528 2.101901 1.071675 2.976569 13 H 4.124071 3.763687 3.249666 3.090105 1.071873 14 H 4.237806 4.348563 3.910372 3.235889 1.073920 15 H 3.236828 3.911337 4.348957 4.237260 2.092468 16 H 3.089436 3.250069 3.764833 4.124784 2.089514 6 7 8 9 10 6 C 0.000000 7 H 2.976517 0.000000 8 H 3.601684 1.820780 0.000000 9 H 4.079425 3.038431 2.391688 0.000000 10 H 4.446067 3.830379 4.248060 2.376455 0.000000 11 H 4.448721 3.897125 5.186652 4.248059 2.391687 12 H 3.444856 2.289015 3.897121 3.830379 3.038430 13 H 2.089517 4.047312 4.894283 4.343165 3.612904 14 H 2.092469 3.705288 5.028122 5.207432 4.613533 15 H 1.073922 2.847732 3.543792 4.614860 5.208155 16 H 1.071873 3.282555 3.355888 3.613470 4.344999 11 12 13 14 15 11 H 0.000000 12 H 1.820781 0.000000 13 H 3.357121 3.283429 0.000000 14 H 3.542481 2.847433 1.820558 0.000000 15 H 5.027434 3.704033 3.052638 2.453364 0.000000 16 H 4.895401 4.047124 2.447314 3.052636 1.820564 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9994923 2.3607909 1.7053793 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1765600833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000263 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722610. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.649894400 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698445. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 8.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 8.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 5.70D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002197693 0.000108560 0.000460827 2 6 0.001792457 0.000031233 0.000263873 3 6 0.001793024 -0.000027800 0.000264236 4 6 0.002196782 -0.000104245 0.000460325 5 6 -0.003883433 -0.000024196 -0.000714660 6 6 -0.003883780 0.000016651 -0.000714894 7 1 0.000177399 0.000016270 0.000036095 8 1 0.000212572 0.000007259 0.000048051 9 1 0.000151252 -0.000001969 0.000020058 10 1 0.000151468 0.000002255 0.000020204 11 1 0.000212570 -0.000006833 0.000048074 12 1 0.000177127 -0.000015916 0.000035910 13 1 -0.000221405 0.000008275 0.000006066 14 1 -0.000426135 0.000007566 -0.000120053 15 1 -0.000426176 -0.000008348 -0.000120130 16 1 -0.000221414 -0.000008761 0.000006018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883780 RMS 0.001005788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000098 at pt 45 Maximum DWI gradient std dev = 0.002865833 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 6.87943 # OF POINTS ALONG THE PATH = 46 # 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 0.796541 1.526267 0.618059 2 6 0 1.386433 0.738538 -0.262946 3 6 0 1.387831 -0.736092 -0.262751 4 6 0 0.799257 -1.524707 0.618344 5 6 0 -2.087510 -0.659221 -0.370234 6 6 0 -2.089160 0.655387 -0.369228 7 1 0 0.247239 1.145692 1.455966 8 1 0 0.846410 2.594600 0.530086 9 1 0 1.922376 1.189738 -1.078657 10 1 0 1.924785 -1.186491 -1.078240 11 1 0 0.851188 -2.592967 0.530673 12 1 0 0.249039 -1.144954 1.456022 13 1 0 -1.709137 -1.224443 -1.198736 14 1 0 -2.459652 -1.229625 0.460134 15 1 0 -2.462724 1.223582 0.462018 16 1 0 -1.712221 1.222820 -1.196872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320855 0.000000 3 C 2.498743 1.474631 0.000000 4 C 3.050975 2.498745 1.320856 0.000000 5 C 3.751111 3.746135 3.477853 3.171716 0.000000 6 C 3.171819 3.478212 3.746601 3.751142 1.314609 7 H 1.071755 2.101950 2.792140 2.852607 3.470414 8 H 1.073109 2.089376 3.466300 4.120523 4.472786 9 H 2.063880 1.075268 2.158764 3.392554 4.472102 10 H 3.392553 2.158764 1.075268 2.063880 4.108260 11 H 4.120524 3.466302 2.089376 1.073109 3.631385 12 H 2.852606 2.792142 2.101950 1.071754 3.005097 13 H 4.140721 3.783061 3.271968 3.111910 1.071941 14 H 4.268803 4.380512 3.945791 3.276064 1.073947 15 H 3.277007 3.946752 4.380912 4.268261 2.092457 16 H 3.111260 3.272370 3.784210 4.141429 2.089557 6 7 8 9 10 6 C 0.000000 7 H 3.005078 0.000000 8 H 3.631375 1.820878 0.000000 9 H 4.108678 3.038476 2.391526 0.000000 10 H 4.472915 3.830853 4.248089 2.376230 0.000000 11 H 4.472950 3.898525 5.187570 4.248088 2.391524 12 H 3.469861 2.290646 3.898522 3.830853 3.038475 13 H 2.089560 4.061083 4.909658 4.362405 3.636117 14 H 2.092458 3.736452 5.055654 5.236732 4.646691 15 H 1.073949 2.887542 3.582554 4.648002 5.237469 16 H 1.071941 3.298937 3.377981 3.636669 4.364248 11 12 13 14 15 11 H 0.000000 12 H 1.820878 0.000000 13 H 3.379198 3.299774 0.000000 14 H 3.581248 2.887207 1.820755 0.000000 15 H 5.054975 3.735192 3.052675 2.453210 0.000000 16 H 4.910775 4.060879 2.447266 3.052673 1.820762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9973485 2.3194752 1.6835179 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5918601801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000286 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722498. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650442610 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698309. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 1.67D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 1.21D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 8.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 5.78D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001975419 0.000075756 0.000390436 2 6 0.001690288 0.000025246 0.000248135 3 6 0.001690961 -0.000022021 0.000248575 4 6 0.001974479 -0.000071894 0.000389923 5 6 -0.003560504 -0.000027218 -0.000628539 6 6 -0.003560878 0.000020329 -0.000628748 7 1 0.000158193 0.000011341 0.000028792 8 1 0.000187691 0.000005052 0.000041174 9 1 0.000144846 -0.000000994 0.000020987 10 1 0.000145096 0.000001269 0.000021157 11 1 0.000187707 -0.000004675 0.000041208 12 1 0.000157888 -0.000011028 0.000028585 13 1 -0.000194269 0.000010023 0.000019441 14 1 -0.000401304 0.000009449 -0.000120221 15 1 -0.000401336 -0.000010176 -0.000120297 16 1 -0.000194279 -0.000010458 0.000019391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560878 RMS 0.000920847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 45 Maximum DWI gradient std dev = 0.003819538 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 7.14405 # OF POINTS ALONG THE PATH = 47 # 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 0.808079 1.526660 0.620266 2 6 0 1.396501 0.738709 -0.261468 3 6 0 1.397904 -0.736244 -0.261270 4 6 0 0.810789 -1.525077 0.620547 5 6 0 -2.108485 -0.659263 -0.373848 6 6 0 -2.110136 0.655388 -0.372843 7 1 0 0.257919 1.146299 1.457800 8 1 0 0.859369 2.594957 0.532844 9 1 0 1.932738 1.189685 -1.077106 10 1 0 1.935167 -1.186418 -1.076676 11 1 0 0.864149 -2.593299 0.533434 12 1 0 0.259695 -1.145540 1.457840 13 1 0 -1.721528 -1.224428 -1.198498 14 1 0 -2.488763 -1.229576 0.452924 15 1 0 -2.491840 1.223477 0.454805 16 1 0 -1.724614 1.222779 -1.196636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320818 0.000000 3 C 2.499146 1.474954 0.000000 4 C 3.051738 2.499148 1.320820 0.000000 5 C 3.777944 3.775167 3.509040 3.203220 0.000000 6 C 3.203336 3.509395 3.775637 3.777971 1.314652 7 H 1.071828 2.101995 2.792622 2.853579 3.494976 8 H 1.073095 2.089282 3.466632 4.121254 4.496687 9 H 2.063851 1.075265 2.158897 3.392747 4.499407 10 H 3.392746 2.158898 1.075265 2.063851 4.137992 11 H 4.121255 3.466633 2.089283 1.073095 3.660630 12 H 2.853578 2.792623 2.101995 1.071827 3.033121 13 H 4.156356 3.801846 3.293566 3.132402 1.072006 14 H 4.300466 4.413591 3.982415 3.316996 1.073974 15 H 3.317945 3.983371 4.413998 4.299928 2.092447 16 H 3.131774 3.293967 3.802999 4.157059 2.089598 6 7 8 9 10 6 C 0.000000 7 H 3.033140 0.000000 8 H 3.660622 1.820960 0.000000 9 H 4.138392 3.038528 2.391412 0.000000 10 H 4.500234 3.831227 4.248140 2.376104 0.000000 11 H 4.496852 3.899559 5.188258 4.248139 2.391411 12 H 3.494402 2.291840 3.899557 3.831227 3.038527 13 H 2.089601 4.073632 4.924051 4.381362 3.658921 14 H 2.092449 3.768133 5.083643 5.267209 4.681100 15 H 1.073976 2.927991 3.621829 4.682391 5.267962 16 H 1.072005 3.313958 3.398667 3.659454 4.383220 11 12 13 14 15 11 H 0.000000 12 H 1.820961 0.000000 13 H 3.399870 3.314755 0.000000 14 H 3.620531 2.927617 1.820954 0.000000 15 H 5.082974 3.766865 3.052709 2.453056 0.000000 16 H 4.925169 4.073409 2.447210 3.052707 1.820960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9959110 2.2791972 1.6620102 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.0199582410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000305 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650945173 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698183. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 1.22D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 8.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 5.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001775286 0.000052661 0.000327289 2 6 0.001589995 0.000020464 0.000233625 3 6 0.001590788 -0.000017441 0.000234150 4 6 0.001774315 -0.000049204 0.000326760 5 6 -0.003263022 -0.000031382 -0.000550893 6 6 -0.003263419 0.000025093 -0.000551072 7 1 0.000140378 0.000007920 0.000022070 8 1 0.000166232 0.000003498 0.000034975 9 1 0.000138650 -0.000000366 0.000021847 10 1 0.000138936 0.000000630 0.000022045 11 1 0.000166267 -0.000003162 0.000035021 12 1 0.000140040 -0.000007646 0.000021837 13 1 -0.000169522 0.000012294 0.000033550 14 1 -0.000377685 0.000011875 -0.000122313 15 1 -0.000377709 -0.000012548 -0.000122389 16 1 -0.000169531 -0.000012685 0.000033496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263419 RMS 0.000842948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.005166959 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 7.40867 # OF POINTS ALONG THE PATH = 48 # 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 0.819386 1.526958 0.622269 2 6 0 1.406818 0.738866 -0.259950 3 6 0 1.408226 -0.736382 -0.259748 4 6 0 0.822089 -1.525353 0.622547 5 6 0 -2.129440 -0.659306 -0.377295 6 6 0 -2.131094 0.655391 -0.376292 7 1 0 0.268222 1.146742 1.459294 8 1 0 0.871903 2.595226 0.535382 9 1 0 1.943558 1.189669 -1.075347 10 1 0 1.946012 -1.186381 -1.074899 11 1 0 0.876687 -2.593543 0.535975 12 1 0 0.269969 -1.145962 1.459314 13 1 0 -1.732944 -1.224408 -1.197525 14 1 0 -2.518926 -1.229527 0.445280 15 1 0 -2.522008 1.223372 0.447156 16 1 0 -1.736033 1.222736 -1.195666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320786 0.000000 3 C 2.499478 1.475249 0.000000 4 C 3.052312 2.499480 1.320787 0.000000 5 C 3.804530 3.804441 3.540458 3.234385 0.000000 6 C 3.234514 3.540808 3.804918 3.804552 1.314698 7 H 1.071893 2.102037 2.793003 2.854297 3.519041 8 H 1.073082 2.089200 3.466913 4.121802 4.520289 9 H 2.063838 1.075260 2.159040 3.392916 4.527173 10 H 3.392916 2.159040 1.075261 2.063838 4.168185 11 H 4.121803 3.466913 2.089200 1.073082 3.689463 12 H 2.854296 2.793004 2.102037 1.071892 3.060577 13 H 4.170858 3.819895 3.314295 3.151417 1.072067 14 H 4.332881 4.447852 4.020296 3.358768 1.074002 15 H 3.359723 4.021246 4.448268 4.332348 2.092440 16 H 3.150810 3.314696 3.821054 4.171556 2.089636 6 7 8 9 10 6 C 0.000000 7 H 3.060639 0.000000 8 H 3.689457 1.821030 0.000000 9 H 4.168563 3.038584 2.391335 0.000000 10 H 4.528020 3.831524 4.248208 2.376051 0.000000 11 H 4.520459 3.900318 5.188771 4.248207 2.391334 12 H 3.518440 2.292705 3.900316 3.831524 3.038584 13 H 2.089639 4.084814 4.937388 4.399928 3.681196 14 H 2.092441 3.800404 5.112199 5.298923 4.716829 15 H 1.074004 2.969120 3.661748 4.718096 5.299695 16 H 1.072067 3.327405 3.417834 3.681707 4.401805 11 12 13 14 15 11 H 0.000000 12 H 1.821030 0.000000 13 H 3.419025 3.328154 0.000000 14 H 3.660458 2.968701 1.821154 0.000000 15 H 5.111542 3.799124 3.052741 2.452902 0.000000 16 H 4.938509 4.084568 2.447146 3.052739 1.821160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9951239 2.2399651 1.6408536 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.4607167229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000322 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722380. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.651406013 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698145. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 8.69D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.23D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 8.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 5.91D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001594451 0.000036594 0.000270520 2 6 0.001492649 0.000016658 0.000220116 3 6 0.001493577 -0.000013831 0.000220739 4 6 0.001593442 -0.000033500 0.000269967 5 6 -0.002988750 -0.000037005 -0.000480656 6 6 -0.002989168 0.000031265 -0.000480797 7 1 0.000123907 0.000005594 0.000015874 8 1 0.000147567 0.000002417 0.000029394 9 1 0.000132661 0.000000009 0.000022650 10 1 0.000132988 0.000000245 0.000022882 11 1 0.000147622 -0.000002117 0.000029454 12 1 0.000123531 -0.000005357 0.000015608 13 1 -0.000147267 0.000015227 0.000048771 14 1 -0.000354964 0.000014981 -0.000126578 15 1 -0.000354976 -0.000015599 -0.000126655 16 1 -0.000147270 -0.000015582 0.000048713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989168 RMS 0.000771423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.007048746 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 7.67329 # OF POINTS ALONG THE PATH = 49 # 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 0.830453 1.527184 0.624058 2 6 0 1.417366 0.739012 -0.258389 3 6 0 1.418782 -0.736507 -0.258181 4 6 0 0.833149 -1.525559 0.624332 5 6 0 -2.150357 -0.659349 -0.380566 6 6 0 -2.152013 0.655395 -0.379565 7 1 0 0.278096 1.147063 1.460415 8 1 0 0.884046 2.595428 0.537687 9 1 0 1.954852 1.189679 -1.073363 10 1 0 1.957336 -1.186370 -1.072894 11 1 0 0.888837 -2.593722 0.538286 12 1 0 0.279807 -1.146264 1.460412 13 1 0 -1.743246 -1.224381 -1.195706 14 1 0 -2.550228 -1.229479 0.437113 15 1 0 -2.553315 1.223266 0.438987 16 1 0 -1.746338 1.222688 -1.193849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320756 0.000000 3 C 2.499756 1.475519 0.000000 4 C 3.052744 2.499757 1.320757 0.000000 5 C 3.830852 3.833926 3.572071 3.265187 0.000000 6 C 3.265330 3.572415 3.834411 3.830869 1.314745 7 H 1.071953 2.102078 2.793309 2.854825 3.542559 8 H 1.073069 2.089127 3.467152 4.122212 4.543608 9 H 2.063837 1.075256 2.159186 3.393066 4.555394 10 H 3.393066 2.159186 1.075256 2.063837 4.198835 11 H 4.122212 3.467153 2.089127 1.073069 3.717901 12 H 2.854825 2.793310 2.102077 1.071952 3.087392 13 H 4.184087 3.837049 3.333976 3.168762 1.072126 14 H 4.366136 4.483357 4.059495 3.401463 1.074032 15 H 3.402426 4.060437 4.483783 4.365608 2.092435 16 H 3.168179 3.334375 3.838217 4.184781 2.089671 6 7 8 9 10 6 C 0.000000 7 H 3.087506 0.000000 8 H 3.717894 1.821089 0.000000 9 H 4.199185 3.038644 2.391284 0.000000 10 H 4.556266 3.831765 4.248285 2.376050 0.000000 11 H 4.543784 3.900871 5.189152 4.248285 2.391283 12 H 3.541926 2.293327 3.900870 3.831764 3.038644 13 H 2.089674 4.094454 4.949572 4.417984 3.702815 14 H 2.092436 3.833343 5.141427 5.331942 4.753959 15 H 1.074033 3.010982 3.702435 4.755197 5.332740 16 H 1.072126 3.339038 3.435340 3.703298 4.419887 11 12 13 14 15 11 H 0.000000 12 H 1.821090 0.000000 13 H 3.436522 3.339732 0.000000 14 H 3.701157 3.010509 1.821358 0.000000 15 H 5.140785 3.832044 3.052771 2.452748 0.000000 16 H 4.950699 4.094179 2.447072 3.052769 1.821364 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9949526 2.2017873 1.6200498 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.9141762566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000337 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.651828713 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698081. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 8.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.63D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.24D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 8.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 5.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001430585 0.000025464 0.000219381 2 6 0.001399064 0.000013653 0.000207432 3 6 0.001400150 -0.000011015 0.000208167 4 6 0.001429524 -0.000022694 0.000218795 5 6 -0.002735811 -0.000044481 -0.000416938 6 6 -0.002736247 0.000039241 -0.000417035 7 1 0.000108722 0.000004042 0.000010145 8 1 0.000131199 0.000001674 0.000024385 9 1 0.000126882 0.000000203 0.000023420 10 1 0.000127255 0.000000043 0.000023693 11 1 0.000131276 -0.000001404 0.000024460 12 1 0.000108303 -0.000003840 0.000009837 13 1 -0.000127681 0.000018998 0.000065552 14 1 -0.000332775 0.000018939 -0.000133352 15 1 -0.000332773 -0.000019499 -0.000133430 16 1 -0.000127675 -0.000019325 0.000065488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736247 RMS 0.000705740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.009660568 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 7.93791 # OF POINTS ALONG THE PATH = 50 # 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 0.841268 1.527358 0.625620 2 6 0 1.428133 0.739146 -0.256785 3 6 0 1.429559 -0.736622 -0.256571 4 6 0 0.843955 -1.525711 0.625889 5 6 0 -2.171215 -0.659394 -0.383649 6 6 0 -2.172873 0.655399 -0.382649 7 1 0 0.287488 1.147295 1.461133 8 1 0 0.895821 2.595581 0.539749 9 1 0 1.966635 1.189707 -1.071140 10 1 0 1.969159 -1.186377 -1.070644 11 1 0 0.900620 -2.593852 0.540356 12 1 0 0.289156 -1.146477 1.461101 13 1 0 -1.752278 -1.224348 -1.192906 14 1 0 -2.582763 -1.229432 0.428323 15 1 0 -2.585855 1.223158 0.430193 16 1 0 -1.755374 1.222635 -1.191051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320729 0.000000 3 C 2.499990 1.475769 0.000000 4 C 3.053070 2.499991 1.320730 0.000000 5 C 3.856884 3.863588 3.603843 3.295591 0.000000 6 C 3.295749 3.604179 3.864082 3.856895 1.314794 7 H 1.072008 2.102117 2.793560 2.855215 3.565469 8 H 1.073057 2.089060 3.467359 4.122519 4.566644 9 H 2.063844 1.075251 2.159333 3.393201 4.584061 10 H 3.393200 2.159333 1.075251 2.063845 4.229937 11 H 4.122519 3.467359 2.089060 1.073057 3.745942 12 H 2.855214 2.793560 2.102117 1.072007 3.113483 13 H 4.195879 3.853135 3.352415 3.184220 1.072183 14 H 4.400318 4.520173 4.100081 3.445172 1.074064 15 H 3.446143 4.101013 4.520612 4.399793 2.092431 16 H 3.183662 3.352810 3.854314 4.196569 2.089702 6 7 8 9 10 6 C 0.000000 7 H 3.113659 0.000000 8 H 3.745933 1.821140 0.000000 9 H 4.230252 3.038707 2.391252 0.000000 10 H 4.584965 3.831963 4.248368 2.376086 0.000000 11 H 4.566830 3.901275 5.189436 4.248367 2.391251 12 H 3.564795 2.293773 3.901274 3.831962 3.038706 13 H 2.089704 4.102348 4.960482 4.435403 3.723638 14 H 2.092432 3.867024 5.171430 5.366344 4.792572 15 H 1.074066 3.053636 3.744011 4.793776 5.367171 16 H 1.072183 3.348588 3.451013 3.724086 4.437340 11 12 13 14 15 11 H 0.000000 12 H 1.821141 0.000000 13 H 3.452189 3.349219 0.000000 14 H 3.742747 3.053102 1.821569 0.000000 15 H 5.170804 3.865700 3.052800 2.452593 0.000000 16 H 4.961618 4.102037 2.446985 3.052798 1.821574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9953831 2.1646751 1.5996054 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.3805792428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000350 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722132. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652216594 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697801. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 8.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-05 1.62D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 1.26D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 8.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 6.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001281828 0.000017727 0.000173288 2 6 0.001309792 0.000011329 0.000195440 3 6 0.001311066 -0.000008872 0.000196308 4 6 0.001280693 -0.000015245 0.000172653 5 6 -0.002502669 -0.000054284 -0.000359017 6 6 -0.002503121 0.000049505 -0.000359063 7 1 0.000094777 0.000003030 0.000004796 8 1 0.000116768 0.000001151 0.000019913 9 1 0.000121332 0.000000268 0.000024177 10 1 0.000121757 -0.000000028 0.000024502 11 1 0.000116869 -0.000000909 0.000020006 12 1 0.000094308 -0.000002861 0.000004435 13 1 -0.000111057 0.000023832 0.000084419 14 1 -0.000310664 0.000023970 -0.000143064 15 1 -0.000310644 -0.000024470 -0.000143145 16 1 -0.000111037 -0.000024144 0.000084352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503121 RMS 0.000645484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.013264680 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 8.20252 # OF POINTS ALONG THE PATH = 51 # 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 0.851813 1.527491 0.626941 2 6 0 1.439105 0.739272 -0.255139 3 6 0 1.440542 -0.736727 -0.254917 4 6 0 0.854491 -1.525824 0.627203 5 6 0 -2.191984 -0.659438 -0.386530 6 6 0 -2.193646 0.655404 -0.385530 7 1 0 0.296344 1.147464 1.461411 8 1 0 0.907239 2.595698 0.541556 9 1 0 1.978924 1.189749 -1.068660 10 1 0 1.981497 -1.186396 -1.068131 11 1 0 0.912051 -2.593946 0.542172 12 1 0 0.297958 -1.146628 1.461342 13 1 0 -1.759875 -1.224306 -1.188967 14 1 0 -2.616628 -1.229385 0.418784 15 1 0 -2.619725 1.223049 0.420652 16 1 0 -1.762976 1.222576 -1.187115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320706 0.000000 3 C 2.500191 1.475999 0.000000 4 C 3.053316 2.500192 1.320707 0.000000 5 C 3.882587 3.893387 3.635732 3.325551 0.000000 6 C 3.325726 3.636057 3.893894 3.882592 1.314844 7 H 1.072058 2.102157 2.793769 2.855502 3.587695 8 H 1.073047 2.089000 3.467540 4.122749 4.589383 9 H 2.063858 1.075245 2.159477 3.393323 4.613163 10 H 3.393322 2.159477 1.075245 2.063859 4.261480 11 H 4.122749 3.467540 2.088999 1.073047 3.773571 12 H 2.855502 2.793769 2.102157 1.072057 3.138757 13 H 4.206046 3.867964 3.369400 3.197545 1.072240 14 H 4.435513 4.558371 4.142127 3.489982 1.074100 15 H 3.490963 4.143047 4.558825 4.434990 2.092430 16 H 3.197013 3.369790 3.869159 4.206731 2.089728 6 7 8 9 10 6 C 0.000000 7 H 3.139006 0.000000 8 H 3.773555 1.821184 0.000000 9 H 4.261752 3.038771 2.391233 0.000000 10 H 4.614108 3.832131 4.248453 2.376146 0.000000 11 H 4.589582 3.901569 5.189646 4.248453 2.391232 12 H 3.586969 2.294092 3.901568 3.832130 3.038770 13 H 2.089731 4.108264 4.969973 4.452051 3.743515 14 H 2.092430 3.901523 5.202304 5.402203 4.832755 15 H 1.074101 3.097152 3.786590 4.833916 5.403068 16 H 1.072240 3.355760 3.464652 3.743919 4.454030 11 12 13 14 15 11 H 0.000000 12 H 1.821184 0.000000 13 H 3.465826 3.356315 0.000000 14 H 3.785343 3.096544 1.821789 0.000000 15 H 5.201698 3.900164 3.052828 2.452436 0.000000 16 H 4.971121 4.107907 2.446885 3.052826 1.821795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9964194 2.1286447 1.5795325 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.8603828501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000362 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652572776 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 8.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 1.27D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 8.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 6.05D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001146728 0.000012257 0.000131656 2 6 0.001225301 0.000009587 0.000184098 3 6 0.001226801 -0.000007305 0.000185130 4 6 0.001145491 -0.000010031 0.000130957 5 6 -0.002288073 -0.000067004 -0.000306326 6 6 -0.002288538 0.000062642 -0.000306311 7 1 0.000082030 0.000002391 -0.000000196 8 1 0.000103956 0.000000793 0.000015928 9 1 0.000115983 0.000000238 0.000024963 10 1 0.000116471 -0.000000002 0.000025355 11 1 0.000104084 -0.000000572 0.000016043 12 1 0.000081503 -0.000002255 -0.000000628 13 1 -0.000097808 0.000030000 0.000105959 14 1 -0.000288101 0.000030336 -0.000156215 15 1 -0.000288060 -0.000030768 -0.000156299 16 1 -0.000097768 -0.000030308 0.000105886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288538 RMS 0.000590361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 70 Maximum DWI gradient std dev = 0.018213122 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 8.46714 # OF POINTS ALONG THE PATH = 52 # 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 0.862067 1.527594 0.628004 2 6 0 1.450266 0.739390 -0.253452 3 6 0 1.451719 -0.736823 -0.253219 4 6 0 0.864732 -1.525907 0.628260 5 6 0 -2.212632 -0.659483 -0.389191 6 6 0 -2.214296 0.655410 -0.388192 7 1 0 0.304605 1.147585 1.461213 8 1 0 0.918301 2.595787 0.543096 9 1 0 1.991732 1.189799 -1.065910 10 1 0 1.994368 -1.186422 -1.065337 11 1 0 0.923130 -2.594014 0.543726 12 1 0 0.306152 -1.146734 1.461098 13 1 0 -1.765863 -1.224254 -1.183707 14 1 0 -2.651916 -1.229338 0.408352 15 1 0 -2.655019 1.222936 0.410218 16 1 0 -1.768968 1.222511 -1.181856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320685 0.000000 3 C 2.500366 1.476214 0.000000 4 C 3.053502 2.500367 1.320686 0.000000 5 C 3.907911 3.923276 3.667689 3.355006 0.000000 6 C 3.355201 3.668000 3.923799 3.907906 1.314894 7 H 1.072104 2.102199 2.793948 2.855716 3.609151 8 H 1.073037 2.088944 3.467700 4.122921 4.611799 9 H 2.063878 1.075240 2.159619 3.393435 4.642680 10 H 3.393434 2.159619 1.075240 2.063879 4.293447 11 H 4.122921 3.467700 2.088943 1.073037 3.800756 12 H 2.855716 2.793947 2.102198 1.072102 3.163108 13 H 4.214378 3.881334 3.384706 3.208465 1.072298 14 H 4.471801 4.598019 4.185699 3.535977 1.074141 15 H 3.536968 4.186603 4.598490 4.471278 2.092430 16 H 3.207961 3.385086 3.882548 4.215056 2.089751 6 7 8 9 10 6 C 0.000000 7 H 3.163447 0.000000 8 H 3.800727 1.821222 0.000000 9 H 4.293664 3.038836 2.391224 0.000000 10 H 4.643676 3.832276 4.248539 2.376223 0.000000 11 H 4.612013 3.901784 5.189803 4.248538 2.391223 12 H 3.608358 2.294320 3.901783 3.832275 3.038836 13 H 2.089754 4.111941 4.977881 4.467779 3.762284 14 H 2.092431 3.936915 5.234137 5.439591 4.874583 15 H 1.074142 3.141599 3.830273 4.875690 5.440503 16 H 1.072298 3.360228 3.476027 3.762630 4.469814 11 12 13 14 15 11 H 0.000000 12 H 1.821223 0.000000 13 H 3.477204 3.360691 0.000000 14 H 3.829050 3.140901 1.822023 0.000000 15 H 5.233553 3.935507 3.052857 2.452277 0.000000 16 H 4.979044 4.111526 2.446767 3.052855 1.822028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9980812 2.0937191 1.5598489 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.3542686684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000371 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652900235 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 8.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 1.28D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-10 8.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 6.07D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001024181 0.000008299 0.000094092 2 6 0.001145828 0.000008370 0.000173382 3 6 0.001147609 -0.000006256 0.000174619 4 6 0.001022802 -0.000006296 0.000093306 5 6 -0.002091043 -0.000083322 -0.000258429 6 6 -0.002091519 0.000079337 -0.000258343 7 1 0.000070466 0.000002019 -0.000004901 8 1 0.000092564 0.000000537 0.000012393 9 1 0.000110838 0.000000134 0.000025797 10 1 0.000111401 0.000000103 0.000026278 11 1 0.000092723 -0.000000334 0.000012537 12 1 0.000069868 -0.000001918 -0.000005428 13 1 -0.000088521 0.000037825 0.000130825 14 1 -0.000264404 0.000038353 -0.000173392 15 1 -0.000264336 -0.000038708 -0.000173480 16 1 -0.000088455 -0.000038145 0.000130745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091519 RMS 0.000540179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 71 Maximum DWI gradient std dev = 0.024941006 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 8.73174 # OF POINTS ALONG THE PATH = 53 # 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 0.872003 1.527674 0.628795 2 6 0 1.461599 0.739500 -0.251729 3 6 0 1.463072 -0.736913 -0.251482 4 6 0 0.874653 -1.525968 0.629042 5 6 0 -2.233117 -0.659528 -0.391614 6 6 0 -2.234783 0.655416 -0.390616 7 1 0 0.312217 1.147674 1.460502 8 1 0 0.929001 2.595856 0.544359 9 1 0 2.005065 1.189855 -1.062873 10 1 0 2.007781 -1.186453 -1.062244 11 1 0 0.933853 -2.594061 0.545007 12 1 0 0.313677 -1.146808 1.460328 13 1 0 -1.770067 -1.224190 -1.176914 14 1 0 -2.688710 -1.229290 0.396857 15 1 0 -2.691817 1.222822 0.398721 16 1 0 -1.773176 1.222437 -1.175064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320668 0.000000 3 C 2.500521 1.476414 0.000000 4 C 3.053643 2.500522 1.320669 0.000000 5 C 3.932793 3.953198 3.699653 3.383887 0.000000 6 C 3.384104 3.699946 3.953741 3.932777 1.314946 7 H 1.072146 2.102241 2.794105 2.855875 3.629744 8 H 1.073028 2.088892 3.467844 4.123052 4.633850 9 H 2.063902 1.075235 2.159757 3.393538 4.672579 10 H 3.393537 2.159756 1.075235 2.063903 4.325807 11 H 4.123051 3.467844 2.088892 1.073028 3.827450 12 H 2.855876 2.794105 2.102240 1.072144 3.186422 13 H 4.220649 3.893034 3.398095 3.216690 1.072359 14 H 4.509249 4.639166 4.230847 3.583223 1.074188 15 H 3.584227 4.231731 4.639658 4.508725 2.092433 16 H 3.216217 3.398462 3.894272 4.221318 2.089768 6 7 8 9 10 6 C 0.000000 7 H 3.186874 0.000000 8 H 3.827403 1.821255 0.000000 9 H 4.325953 3.038903 2.391222 0.000000 10 H 4.673641 3.832406 4.248623 2.376310 0.000000 11 H 4.634085 3.901942 5.189919 4.248623 2.391221 12 H 3.628863 2.294483 3.901942 3.832405 3.038903 13 H 2.089771 4.113102 4.984024 4.482437 3.779777 14 H 2.092434 3.973269 5.267004 5.478558 4.918113 15 H 1.074189 3.187043 3.875146 4.919151 5.479530 16 H 1.072359 3.361646 3.484890 3.780046 4.484542 11 12 13 14 15 11 H 0.000000 12 H 1.821256 0.000000 13 H 3.486078 3.361996 0.000000 14 H 3.873953 3.186236 1.822274 0.000000 15 H 5.266448 3.971794 3.052886 2.452115 0.000000 16 H 4.985209 4.112610 2.446629 3.052884 1.822279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0003995 2.0599289 1.5405782 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.8631348373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000380 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000115 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653201835 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 8.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 1.29D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 8.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 6.10D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913377 0.000005338 0.000060262 2 6 0.001071527 0.000007627 0.000163298 3 6 0.001073662 -0.000005679 0.000164797 4 6 0.000911802 -0.000003524 0.000059356 5 6 -0.001910794 -0.000103980 -0.000215016 6 6 -0.001911277 0.000100335 -0.000214843 7 1 0.000060083 0.000001845 -0.000009341 8 1 0.000082424 0.000000353 0.000009270 9 1 0.000105870 -0.000000032 0.000026699 10 1 0.000106524 0.000000276 0.000027298 11 1 0.000082620 -0.000000164 0.000009449 12 1 0.000059398 -0.000001781 -0.000009999 13 1 -0.000083948 0.000047659 0.000159643 14 1 -0.000238759 0.000048363 -0.000195170 15 1 -0.000238659 -0.000048627 -0.000195262 16 1 -0.000083850 -0.000048011 0.000159557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911277 RMS 0.000494863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 72 Maximum DWI gradient std dev = 0.033958561 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 8.99634 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881593 1.527738 0.629299 2 6 0 1.473077 0.739605 -0.249972 3 6 0 1.474577 -0.736996 -0.249707 4 6 0 0.884224 -1.526013 0.629534 5 6 0 -2.253388 -0.659574 -0.393783 6 6 0 -2.255057 0.655422 -0.392784 7 1 0 0.319129 1.147741 1.459248 8 1 0 0.939326 2.595910 0.545335 9 1 0 2.018914 1.189915 -1.059542 10 1 0 2.021735 -1.186487 -1.058839 11 1 0 0.944209 -2.594095 0.546006 12 1 0 0.320477 -1.146861 1.458997 13 1 0 -1.772324 -1.224113 -1.168355 14 1 0 -2.727063 -1.229243 0.384103 15 1 0 -2.730174 1.222704 0.385968 16 1 0 -1.775437 1.222352 -1.166505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320653 0.000000 3 C 2.500660 1.476602 0.000000 4 C 3.053753 2.500661 1.320654 0.000000 5 C 3.957163 3.983080 3.731551 3.412112 0.000000 6 C 3.412354 3.731818 3.983650 3.957131 1.314997 7 H 1.072185 2.102286 2.794248 2.855997 3.649377 8 H 1.073021 2.088844 3.467974 4.123151 4.655485 9 H 2.063930 1.075230 2.159889 3.393636 4.702808 10 H 3.393634 2.159889 1.075230 2.063931 4.358511 11 H 4.123150 3.467974 2.088844 1.073021 3.853596 12 H 2.855999 2.794247 2.102285 1.072183 3.208586 13 H 4.224633 3.902851 3.409335 3.221925 1.072422 14 H 4.547908 4.681837 4.277592 3.631764 1.074243 15 H 3.632783 4.278449 4.682353 4.547378 2.092440 16 H 3.221487 3.409680 3.904120 4.225289 2.089781 6 7 8 9 10 6 C 0.000000 7 H 3.209179 0.000000 8 H 3.853523 1.821284 0.000000 9 H 4.358563 3.038972 2.391226 0.000000 10 H 4.703957 3.832526 4.248706 2.376403 0.000000 11 H 4.655748 3.902060 5.190007 4.248707 2.391225 12 H 3.648382 2.294602 3.902061 3.832525 3.038972 13 H 2.089784 4.111468 4.988222 4.495871 3.795826 14 H 2.092440 4.010645 5.300962 5.519124 4.963365 15 H 1.074243 3.233542 3.921265 4.964313 5.520172 16 H 1.072422 3.359666 3.490987 3.795996 4.498067 11 12 13 14 15 11 H 0.000000 12 H 1.821286 0.000000 13 H 3.492197 3.359876 0.000000 14 H 3.920111 3.232597 1.822547 0.000000 15 H 5.300439 4.009077 3.052918 2.451949 0.000000 16 H 4.989433 4.110874 2.446468 3.052916 1.822552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0034114 2.0273119 1.5217498 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.3880695631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000386 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721766. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653480362 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697335. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 1.29D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 8.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 6.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813741 0.000003037 0.000029947 2 6 0.001002435 0.000007317 0.000153848 3 6 0.001005021 -0.000005535 0.000155687 4 6 0.000811898 -0.000001375 0.000028880 5 6 -0.001746691 -0.000129710 -0.000175876 6 6 -0.001747176 0.000126369 -0.000175600 7 1 0.000050895 0.000001824 -0.000013521 8 1 0.000073416 0.000000221 0.000006523 9 1 0.000101043 -0.000000253 0.000027669 10 1 0.000101809 0.000000512 0.000028431 11 1 0.000073658 -0.000000040 0.000006749 12 1 0.000050105 -0.000001804 -0.000014357 13 1 -0.000085002 0.000059851 0.000192925 14 1 -0.000210213 0.000060704 -0.000222024 15 1 -0.000210075 -0.000060857 -0.000222117 16 1 -0.000084864 -0.000060261 0.000192835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747176 RMS 0.000454448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 39 Maximum DWI gradient std dev = 0.046244714 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 9.26094 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890808 1.527791 0.629504 2 6 0 1.484669 0.739705 -0.248189 3 6 0 1.486203 -0.737074 -0.247899 4 6 0 0.893416 -1.526048 0.629724 5 6 0 -2.273390 -0.659619 -0.395681 6 6 0 -2.275060 0.655429 -0.394680 7 1 0 0.325303 1.147794 1.457432 8 1 0 0.949259 2.595954 0.546015 9 1 0 2.033253 1.189976 -1.055914 10 1 0 2.036212 -1.186521 -1.055114 11 1 0 0.954184 -2.594120 0.546718 12 1 0 0.326506 -1.146901 1.457079 13 1 0 -1.772503 -1.224021 -1.157783 14 1 0 -2.766987 -1.229195 0.369876 15 1 0 -2.770100 1.222583 0.371743 16 1 0 -1.775617 1.222256 -1.155930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320643 0.000000 3 C 2.500788 1.476779 0.000000 4 C 3.053840 2.500789 1.320644 0.000000 5 C 3.980944 4.012838 3.763293 3.439595 0.000000 6 C 3.439868 3.763526 4.013441 3.980890 1.315050 7 H 1.072221 2.102335 2.794381 2.856095 3.667966 8 H 1.073014 2.088800 3.468095 4.123230 4.676646 9 H 2.063961 1.075224 2.160017 3.393728 4.733295 10 H 3.393726 2.160016 1.075225 2.063963 4.391486 11 H 4.123229 3.468094 2.088799 1.073015 3.879129 12 H 2.856097 2.794381 2.102334 1.072220 3.229493 13 H 4.226120 3.910594 3.418211 3.223898 1.072491 14 H 4.587793 4.726008 4.325905 3.681602 1.074305 15 H 3.682640 4.326725 4.726555 4.587251 2.092450 16 H 3.223500 3.418525 3.911900 4.226757 2.089787 6 7 8 9 10 6 C 0.000000 7 H 3.230268 0.000000 8 H 3.879018 1.821310 0.000000 9 H 4.391415 3.039043 2.391232 0.000000 10 H 4.734556 3.832639 4.248787 2.376498 0.000000 11 H 4.676946 3.902154 5.190076 4.248788 2.391231 12 H 3.666819 2.294695 3.902156 3.832638 3.039042 13 H 2.089790 4.106780 4.990303 4.507941 3.810282 14 H 2.092450 4.049088 5.336036 5.561256 5.010303 15 H 1.074306 3.281133 3.968646 5.011134 5.562404 16 H 1.072491 3.353964 3.494083 3.810319 4.510256 11 12 13 14 15 11 H 0.000000 12 H 1.821312 0.000000 13 H 3.495327 3.353996 0.000000 14 H 3.967544 3.280013 1.822846 0.000000 15 H 5.335553 4.047392 3.052953 2.451781 0.000000 16 H 4.991548 4.106050 2.446280 3.052951 1.822850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0071542 1.9959104 1.5033977 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.9302867866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000391 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000148 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721736. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653738524 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697293. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 1.30D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 8.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 6.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724870 0.000001183 0.000003042 2 6 0.000938467 0.000007386 0.000145008 3 6 0.000941642 -0.000005777 0.000147295 4 6 0.000722659 0.000000370 0.000001756 5 6 -0.001598176 -0.000161094 -0.000140890 6 6 -0.001598654 0.000158019 -0.000140490 7 1 0.000042925 0.000001921 -0.000017406 8 1 0.000065448 0.000000127 0.000004124 9 1 0.000096316 -0.000000519 0.000028679 10 1 0.000097220 0.000000806 0.000029665 11 1 0.000065746 0.000000050 0.000004413 12 1 0.000042004 -0.000001956 -0.000018492 13 1 -0.000092685 0.000074682 0.000230889 14 1 -0.000177733 0.000075640 -0.000254151 15 1 -0.000177550 -0.000075660 -0.000254242 16 1 -0.000092500 -0.000075179 0.000230798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598654 RMS 0.000419085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 37 Maximum DWI gradient std dev = 0.062606898 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 9.52553 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899626 1.527836 0.629407 2 6 0 1.496332 0.739799 -0.246388 3 6 0 1.497911 -0.737147 -0.246065 4 6 0 0.902203 -1.526076 0.629608 5 6 0 -2.293062 -0.659664 -0.397297 6 6 0 -2.294732 0.655437 -0.396293 7 1 0 0.330726 1.147840 1.455051 8 1 0 0.958786 2.595992 0.546396 9 1 0 2.048030 1.190037 -1.052001 10 1 0 2.051171 -1.186554 -1.051070 11 1 0 0.963767 -2.594139 0.547143 12 1 0 0.331738 -1.146936 1.454563 13 1 0 -1.770525 -1.223912 -1.144944 14 1 0 -2.808431 -1.229146 0.353948 15 1 0 -2.811544 1.222460 0.355820 16 1 0 -1.773639 1.222145 -1.143087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320635 0.000000 3 C 2.500909 1.476947 0.000000 4 C 3.053913 2.500909 1.320636 0.000000 5 C 4.004065 4.042373 3.794779 3.466254 0.000000 6 C 3.466564 3.794964 4.043019 4.003981 1.315103 7 H 1.072255 2.102386 2.794511 2.856180 3.685448 8 H 1.073009 2.088759 3.468208 4.123296 4.697273 9 H 2.063994 1.075219 2.160139 3.393817 4.763938 10 H 3.393814 2.160138 1.075220 2.063997 4.424635 11 H 4.123295 3.468207 2.088758 1.073009 3.903984 12 H 2.856184 2.794510 2.102385 1.072254 3.249060 13 H 4.224943 3.916110 3.424558 3.222392 1.072566 14 H 4.628879 4.771597 4.375690 3.732688 1.074376 15 H 3.733750 4.376461 4.772183 4.628318 2.092463 16 H 3.222038 3.424827 3.917463 4.225553 2.089787 6 7 8 9 10 6 C 0.000000 7 H 3.250072 0.000000 8 H 3.903819 1.821334 0.000000 9 H 4.424402 3.039115 2.391242 0.000000 10 H 4.765348 3.832750 4.248866 2.376593 0.000000 11 H 4.697620 3.902235 5.190134 4.248867 2.391240 12 H 3.684096 2.294776 3.902239 3.832749 3.039115 13 H 2.089790 4.098834 4.990134 4.518534 3.823031 14 H 2.092463 4.088619 5.372211 5.604851 5.058817 15 H 1.074377 3.329826 4.017250 5.059493 5.606130 16 H 1.072566 3.344278 3.493989 3.822889 4.521004 11 12 13 14 15 11 H 0.000000 12 H 1.821337 0.000000 13 H 3.495287 3.344080 0.000000 14 H 4.016218 3.328479 1.823172 0.000000 15 H 5.371779 4.086747 3.052991 2.451609 0.000000 16 H 4.991422 4.097920 2.446060 3.052989 1.823176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0116573 1.9657662 1.4855577 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.4910120710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000394 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.653978935 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697251. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 8.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 6.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000646470 -0.000000344 -0.000020444 2 6 0.000879413 0.000007757 0.000136708 3 6 0.000883363 -0.000006337 0.000139598 4 6 0.000643753 0.000001839 -0.000022028 5 6 -0.001464693 -0.000198364 -0.000109999 6 6 -0.001465147 0.000195517 -0.000109448 7 1 0.000036193 0.000002106 -0.000020914 8 1 0.000058445 0.000000064 0.000002051 9 1 0.000091644 -0.000000816 0.000029661 10 1 0.000092722 0.000001148 0.000030959 11 1 0.000058815 0.000000116 0.000002425 12 1 0.000035109 -0.000002210 -0.000022349 13 1 -0.000107954 0.000092266 0.000273231 14 1 -0.000140324 0.000093280 -0.000291260 15 1 -0.000140094 -0.000093137 -0.000291339 16 1 -0.000107717 -0.000092886 0.000273149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465147 RMS 0.000389019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000175 at pt 39 Maximum DWI gradient std dev = 0.083545797 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 9.79011 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908033 1.527879 0.629014 2 6 0 1.508014 0.739890 -0.244580 3 6 0 1.509654 -0.737215 -0.244212 4 6 0 0.910569 -1.526101 0.629188 5 6 0 -2.312344 -0.659710 -0.398627 6 6 0 -2.314013 0.655445 -0.397619 7 1 0 0.335417 1.147887 1.452129 8 1 0 0.967895 2.596029 0.546483 9 1 0 2.063162 1.190096 -1.047829 10 1 0 2.066548 -1.186585 -1.046722 11 1 0 0.972953 -2.594156 0.547289 12 1 0 0.336173 -1.146973 1.451459 13 1 0 -1.766396 -1.223784 -1.129606 14 1 0 -2.851268 -1.229098 0.336092 15 1 0 -2.854378 1.222336 0.337973 16 1 0 -1.769507 1.222017 -1.127741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320632 0.000000 3 C 2.501024 1.477107 0.000000 4 C 3.053981 2.501025 1.320633 0.000000 5 C 4.026465 4.071578 3.825902 3.492021 0.000000 6 C 3.492378 3.826022 4.072281 4.026339 1.315156 7 H 1.072288 2.102443 2.794641 2.856264 3.701803 8 H 1.073005 2.088722 3.468316 4.123358 4.717313 9 H 2.064030 1.075213 2.160255 3.393904 4.794611 10 H 3.393900 2.160254 1.075214 2.064033 4.457838 11 H 4.123355 3.468315 2.088720 1.073005 3.928106 12 H 2.856269 2.794640 2.102441 1.072287 3.267245 13 H 4.221014 3.919317 3.428291 3.217281 1.072646 14 H 4.671089 4.818447 4.426776 3.784909 1.074456 15 H 3.786001 4.427480 4.819083 4.670497 2.092481 16 H 3.216981 3.428493 3.920729 4.221583 2.089779 6 7 8 9 10 6 C 0.000000 7 H 3.268570 0.000000 8 H 3.927864 1.821356 0.000000 9 H 4.457386 3.039189 2.391252 0.000000 10 H 4.796220 3.832861 4.248942 2.376684 0.000000 11 H 4.717722 3.902316 5.190187 4.248943 2.391250 12 H 3.700173 2.294860 3.902322 3.832861 3.039190 13 H 2.089782 4.087517 4.987644 4.527584 3.834020 14 H 2.092481 4.129232 5.409424 5.649722 5.108708 15 H 1.074456 3.379597 4.066974 5.109176 5.651176 16 H 1.072646 3.330455 3.490603 3.833635 4.530259 11 12 13 14 15 11 H 0.000000 12 H 1.821359 0.000000 13 H 3.491980 3.329954 0.000000 14 H 4.066036 3.377953 1.823527 0.000000 15 H 5.409055 4.127116 3.053031 2.451436 0.000000 16 H 4.988987 4.086352 2.445804 3.053028 1.823530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0169336 1.9369112 1.4682637 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.0713116059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000395 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721646. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654204075 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697167. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 8.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 6.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000578294 -0.000001588 -0.000040390 2 6 0.000824905 0.000008317 0.000128818 3 6 0.000829890 -0.000007113 0.000132526 4 6 0.000574880 0.000003090 -0.000042383 5 6 -0.001345611 -0.000241184 -0.000083184 6 6 -0.001346012 0.000238525 -0.000082450 7 1 0.000030703 0.000002338 -0.000023906 8 1 0.000052346 0.000000028 0.000000284 9 1 0.000086984 -0.000001121 0.000030494 10 1 0.000088285 0.000001523 0.000032229 11 1 0.000052808 0.000000165 0.000000775 12 1 0.000029413 -0.000002536 -0.000025829 13 1 -0.000131507 0.000112446 0.000318914 14 1 -0.000097220 0.000113470 -0.000332350 15 1 -0.000096943 -0.000113129 -0.000332404 16 1 -0.000131215 -0.000113231 0.000318856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346012 RMS 0.000364513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.109256427 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 10.05469 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916034 1.527922 0.628343 2 6 0 1.519656 0.739978 -0.242779 3 6 0 1.521380 -0.737281 -0.242350 4 6 0 0.918515 -1.526127 0.628482 5 6 0 -2.331188 -0.659755 -0.399679 6 6 0 -2.332853 0.655452 -0.398662 7 1 0 0.339440 1.147940 1.448722 8 1 0 0.976586 2.596066 0.546289 9 1 0 2.078533 1.190153 -1.043446 10 1 0 2.082250 -1.186612 -1.042099 11 1 0 0.981747 -2.594174 0.547176 12 1 0 0.339849 -1.147017 1.447804 13 1 0 -1.760227 -1.223635 -1.111576 14 1 0 -2.895284 -1.229051 0.316098 15 1 0 -2.898386 1.222211 0.317993 16 1 0 -1.763331 1.221870 -1.109697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320632 0.000000 3 C 2.501138 1.477260 0.000000 4 C 3.054050 2.501139 1.320633 0.000000 5 C 4.048112 4.100349 3.856558 3.516857 0.000000 6 C 3.517273 3.856588 4.101128 4.047926 1.315209 7 H 1.072320 2.102503 2.794775 2.856354 3.717069 8 H 1.073001 2.088688 3.468422 4.123421 4.736728 9 H 2.064066 1.075207 2.160365 3.393989 4.825166 10 H 3.393984 2.160364 1.075208 2.064071 4.490958 11 H 4.123418 3.468420 2.088685 1.073002 3.951461 12 H 2.856361 2.794774 2.102502 1.072318 3.284061 13 H 4.214351 3.920231 3.429436 3.208576 1.072732 14 H 4.714291 4.866324 4.478908 3.838086 1.074541 15 H 3.839216 4.479521 4.867024 4.713650 2.092502 16 H 3.208340 3.429544 3.921720 4.214861 2.089761 6 7 8 9 10 6 C 0.000000 7 H 3.285806 0.000000 8 H 3.951114 1.821376 0.000000 9 H 4.490209 3.039265 2.391262 0.000000 10 H 4.827043 3.832976 4.249014 2.376768 0.000000 11 H 4.737220 3.902404 5.190242 4.249017 2.391261 12 H 3.715060 2.294957 3.902413 3.832976 3.039266 13 H 2.089764 4.072848 4.982848 4.535095 3.843282 14 H 2.092501 4.170894 5.447557 5.695591 5.159684 15 H 1.074541 3.430390 4.117645 5.159871 5.697281 16 H 1.072732 3.312494 3.483941 3.842566 4.538044 11 12 13 14 15 11 H 0.000000 12 H 1.821380 0.000000 13 H 3.485435 3.311588 0.000000 14 H 4.116835 3.428349 1.823907 0.000000 15 H 5.447270 4.168438 3.053070 2.451264 0.000000 16 H 4.984262 4.071339 2.445508 3.053068 1.823910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0229701 1.9093581 1.4515416 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.6718751220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000393 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000197 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654416221 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696999. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 9.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 8.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 6.05D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520076 -0.000002530 -0.000056575 2 6 0.000774404 0.000008914 0.000121138 3 6 0.000780782 -0.000007970 0.000125968 4 6 0.000515698 0.000004120 -0.000059135 5 6 -0.001240151 -0.000288485 -0.000060438 6 6 -0.001240454 0.000285974 -0.000059475 7 1 0.000026437 0.000002571 -0.000026183 8 1 0.000047089 0.000000017 -0.000001191 9 1 0.000082295 -0.000001399 0.000031006 10 1 0.000083885 0.000001905 0.000033350 11 1 0.000047672 0.000000201 -0.000000538 12 1 0.000024882 -0.000002896 -0.000028788 13 1 -0.000163536 0.000134711 0.000366035 14 1 -0.000048103 0.000135724 -0.000375601 15 1 -0.000047785 -0.000135144 -0.000375605 16 1 -0.000163194 -0.000135712 0.000366030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240454 RMS 0.000345706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000347 at pt 15 Maximum DWI gradient std dev = 0.139314213 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 10.31928 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923653 1.527969 0.627429 2 6 0 1.531196 0.740062 -0.241003 3 6 0 1.533032 -0.737343 -0.240489 4 6 0 0.926059 -1.526157 0.627520 5 6 0 -2.349560 -0.659800 -0.400472 6 6 0 -2.351218 0.655460 -0.399443 7 1 0 0.342908 1.148006 1.444925 8 1 0 0.984872 2.596107 0.545836 9 1 0 2.093996 1.190205 -1.038924 10 1 0 2.098163 -1.186635 -1.037245 11 1 0 0.990175 -2.594195 0.546834 12 1 0 0.342847 -1.147073 1.443664 13 1 0 -1.752248 -1.223464 -1.090725 14 1 0 -2.940183 -1.229005 0.293789 15 1 0 -2.943271 1.222087 0.295708 16 1 0 -1.755339 1.221702 -1.088823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320636 0.000000 3 C 2.501252 1.477406 0.000000 4 C 3.054126 2.501254 1.320637 0.000000 5 C 4.069009 4.128596 3.886660 3.540765 0.000000 6 C 3.541259 3.886566 4.129475 4.068740 1.315261 7 H 1.072351 2.102569 2.794916 2.856459 3.731359 8 H 1.072998 2.088657 3.468527 4.123493 4.755509 9 H 2.064103 1.075199 2.160468 3.394073 4.855443 10 H 3.394066 2.160466 1.075200 2.064108 4.523856 11 H 4.123488 3.468524 2.088653 1.072999 3.974053 12 H 2.856470 2.794916 2.102568 1.072349 3.299595 13 H 4.205102 3.918988 3.428160 3.196454 1.072822 14 H 4.758303 4.914922 4.531759 3.891979 1.074630 15 H 3.893161 4.532247 4.915706 4.757590 2.092525 16 H 3.196298 3.428132 3.920576 4.205527 2.089730 6 7 8 9 10 6 C 0.000000 7 H 3.301910 0.000000 8 H 3.973558 1.821394 0.000000 9 H 4.522700 3.039341 2.391272 0.000000 10 H 4.857684 3.833097 4.249082 2.376845 0.000000 11 H 4.756112 3.902510 5.190305 4.249087 2.391270 12 H 3.728828 2.295079 3.902523 3.833098 3.039344 13 H 2.089734 4.055005 4.975870 4.541154 3.850959 14 H 2.092525 4.213548 5.486444 5.742096 5.211370 15 H 1.074629 3.482120 4.169029 5.211173 5.744107 16 H 1.072822 3.290586 3.474170 3.849788 4.544472 11 12 13 14 15 11 H 0.000000 12 H 1.821401 0.000000 13 H 3.475829 3.289132 0.000000 14 H 4.168392 3.479542 1.824308 0.000000 15 H 5.486262 4.210617 3.053105 2.451095 0.000000 16 H 4.977378 4.053020 2.445168 3.053103 1.824310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0297205 1.8830888 1.4354036 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.2927919009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000390 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000212 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654617362 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696957. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 9.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-10 8.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 5.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471482 -0.000003108 -0.000068703 2 6 0.000727176 0.000009368 0.000113394 3 6 0.000735452 -0.000008751 0.000119779 4 6 0.000465766 0.000004892 -0.000072052 5 6 -0.001147339 -0.000338446 -0.000041742 6 6 -0.001147470 0.000336037 -0.000040489 7 1 0.000023355 0.000002748 -0.000027503 8 1 0.000042611 0.000000029 -0.000002388 9 1 0.000077537 -0.000001610 0.000030982 10 1 0.000079513 0.000002265 0.000034174 11 1 0.000043355 0.000000228 -0.000001511 12 1 0.000021448 -0.000003244 -0.000031055 13 1 -0.000203515 0.000158186 0.000411905 14 1 0.000006715 0.000159216 -0.000418433 15 1 0.000007054 -0.000158352 -0.000418351 16 1 -0.000203140 -0.000159459 0.000411995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147470 RMS 0.000332422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000518 at pt 15 Maximum DWI gradient std dev = 0.172727748 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 10.58386 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930939 1.528022 0.626322 2 6 0 1.542571 0.740143 -0.239271 3 6 0 1.544563 -0.737402 -0.238640 4 6 0 0.933242 -1.526193 0.626345 5 6 0 -2.367455 -0.659845 -0.401040 6 6 0 -2.369102 0.655466 -0.399992 7 1 0 0.345994 1.148087 1.440871 8 1 0 0.992783 2.596155 0.545157 9 1 0 2.109377 1.190252 -1.034358 10 1 0 2.114163 -1.186653 -1.032218 11 1 0 0.998280 -2.594222 0.546312 12 1 0 0.345284 -1.147144 1.439136 13 1 0 -1.742812 -1.223271 -1.067009 14 1 0 -2.985604 -1.228964 0.269045 15 1 0 -2.988670 1.221967 0.271000 16 1 0 -1.745881 1.221510 -1.065071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320643 0.000000 3 C 2.501368 1.477547 0.000000 4 C 3.054216 2.501370 1.320645 0.000000 5 C 4.089210 4.156253 3.916155 3.563801 0.000000 6 C 3.564400 3.915889 4.157269 4.088823 1.315313 7 H 1.072381 2.102639 2.795067 2.856586 3.744871 8 H 1.072996 2.088630 3.468632 4.123577 4.773680 9 H 2.064137 1.075189 2.160563 3.394157 4.885281 10 H 3.394147 2.160562 1.075191 2.064145 4.556403 11 H 4.123570 3.468629 2.088625 1.072997 3.995931 12 H 2.856602 2.795067 2.102639 1.072381 3.314010 13 H 4.193558 3.915850 3.424777 3.181269 1.072912 14 H 4.802909 4.963883 4.584953 3.946310 1.074718 15 H 3.947564 4.585267 4.964782 4.802087 2.092549 16 H 3.181214 3.424554 3.917568 4.193859 2.089686 6 7 8 9 10 6 C 0.000000 7 H 3.317107 0.000000 8 H 3.995228 1.821411 0.000000 9 H 4.554688 3.039417 2.391279 0.000000 10 H 4.888024 3.833224 4.249146 2.376911 0.000000 11 H 4.774434 3.902639 5.190380 4.249153 2.391277 12 H 3.741615 2.295233 3.902659 3.833226 3.039422 13 H 2.089690 4.034341 4.966948 4.545934 3.857306 14 H 2.092549 4.257123 5.525879 5.788808 5.263336 15 H 1.074717 3.534691 4.220844 5.262608 5.791263 16 H 1.072912 3.265130 3.461613 3.855506 4.549754 11 12 13 14 15 11 H 0.000000 12 H 1.821420 0.000000 13 H 3.463509 3.262928 0.000000 14 H 4.220443 3.531377 1.824720 0.000000 15 H 5.525836 4.253525 3.053132 2.450934 0.000000 16 H 4.968579 4.031692 2.444783 3.053130 1.824722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0371004 1.8580477 1.4198435 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.9333713573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000384 0.000000 -0.000021 Rot= 1.000000 0.000001 0.000223 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654809111 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696851. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 9.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.30D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.38D-10 8.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 5.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432072 -0.000003245 -0.000076433 2 6 0.000682301 0.000009495 0.000105244 3 6 0.000693185 -0.000009296 0.000113800 4 6 0.000424489 0.000005359 -0.000080890 5 6 -0.001065979 -0.000388666 -0.000027058 6 6 -0.001065822 0.000386312 -0.000025423 7 1 0.000021399 0.000002813 -0.000027606 8 1 0.000038836 0.000000064 -0.000003323 9 1 0.000072655 -0.000001709 0.000030187 10 1 0.000075158 0.000002572 0.000034557 11 1 0.000039796 0.000000251 -0.000002135 12 1 0.000019006 -0.000003537 -0.000032465 13 1 -0.000250112 0.000181703 0.000453335 14 1 0.000066213 0.000182865 -0.000457801 15 1 0.000066541 -0.000181663 -0.000457579 16 1 -0.000249739 -0.000183318 0.000453590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065979 RMS 0.000324016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000692 at pt 13 Maximum DWI gradient std dev = 0.207981616 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 10.84844 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937969 1.528084 0.625087 2 6 0 1.553723 0.740222 -0.237608 3 6 0 1.555931 -0.737459 -0.236812 4 6 0 0.940127 -1.526235 0.625017 5 6 0 -2.384897 -0.659890 -0.401430 6 6 0 -2.386527 0.655471 -0.400352 7 1 0 0.348922 1.148189 1.436735 8 1 0 1.000364 2.596212 0.544294 9 1 0 2.124478 1.190293 -1.029871 10 1 0 2.130125 -1.186665 -1.027083 11 1 0 1.006130 -2.594255 0.545669 12 1 0 0.347310 -1.147233 1.434333 13 1 0 -1.732371 -1.223056 -1.040479 14 1 0 -3.031146 -1.228929 0.241808 15 1 0 -3.034178 1.221852 0.243818 16 1 0 -1.735405 1.221294 -1.038485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320653 0.000000 3 C 2.501486 1.477682 0.000000 4 C 3.054320 2.501489 1.320656 0.000000 5 C 4.108821 4.183286 3.945028 3.586075 0.000000 6 C 3.586816 3.944520 4.184492 4.108265 1.315362 7 H 1.072413 2.102714 2.795228 2.856739 3.757894 8 H 1.072994 2.088606 3.468738 4.123677 4.791303 9 H 2.064169 1.075177 2.160651 3.394240 4.914527 10 H 3.394226 2.160649 1.075181 2.064179 4.588503 11 H 4.123668 3.468734 2.088600 1.072995 4.017192 12 H 2.856761 2.795229 2.102714 1.072412 3.327535 13 H 4.180143 3.911199 3.419739 3.163548 1.073001 14 H 4.847876 5.012826 4.638092 4.000781 1.074802 15 H 4.002136 4.638165 5.013881 4.846895 2.092573 16 H 3.163625 3.419240 3.913092 4.180266 2.089624 6 7 8 9 10 6 C 0.000000 7 H 3.331717 0.000000 8 H 4.016199 1.821427 0.000000 9 H 4.586011 3.039493 2.391284 0.000000 10 H 4.917967 3.833357 4.249205 2.376966 0.000000 11 H 4.792263 3.902795 5.190470 4.249215 2.391280 12 H 3.753621 2.295424 3.902823 3.833361 3.039499 13 H 2.089628 4.011380 4.956425 4.549686 3.862690 14 H 2.092574 4.301558 5.565633 5.835260 5.315128 15 H 1.074800 3.588014 4.272783 5.313663 5.838336 16 H 1.073000 3.236739 3.446741 3.860017 4.554198 11 12 13 14 15 11 H 0.000000 12 H 1.821439 0.000000 13 H 3.448976 3.233499 0.000000 14 H 4.272709 3.583679 1.825133 0.000000 15 H 5.565777 4.297017 3.053146 2.450784 0.000000 16 H 4.958222 4.007799 2.444352 3.053144 1.825134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0449869 1.8341386 1.4048341 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.5920564414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000378 0.000000 -0.000019 Rot= 1.000000 0.000001 0.000232 -0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654992628 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696851. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 9.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.29D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 8.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 5.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-15 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401281 -0.000002869 -0.000079399 2 6 0.000638672 0.000009137 0.000096290 3 6 0.000653178 -0.000009480 0.000107906 4 6 0.000391074 0.000005490 -0.000085424 5 6 -0.000994667 -0.000436504 -0.000016328 6 6 -0.000994040 0.000434132 -0.000014169 7 1 0.000020520 0.000002717 -0.000026261 8 1 0.000035679 0.000000114 -0.000004015 9 1 0.000067573 -0.000001657 0.000028384 10 1 0.000070822 0.000002803 0.000034383 11 1 0.000036938 0.000000287 -0.000002393 12 1 0.000017435 -0.000003741 -0.000032912 13 1 -0.000301255 0.000203964 0.000487103 14 1 0.000128741 0.000205486 -0.000490620 15 1 0.000128993 -0.000203871 -0.000490170 16 1 -0.000300944 -0.000206007 0.000487625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994667 RMS 0.000319353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 13 Maximum DWI gradient std dev = 0.243655853 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 11.11303 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944843 1.528157 0.623803 2 6 0 1.564602 0.740297 -0.236041 3 6 0 1.567112 -0.737512 -0.235011 4 6 0 0.946796 -1.526285 0.623599 5 6 0 -2.401942 -0.659934 -0.401699 6 6 0 -2.403546 0.655472 -0.400575 7 1 0 0.351975 1.148313 1.432730 8 1 0 1.007673 2.596278 0.543291 9 1 0 2.139084 1.190325 -1.025610 10 1 0 2.145940 -1.186672 -1.021904 11 1 0 1.013815 -2.594294 0.544978 12 1 0 0.349092 -1.147339 1.429384 13 1 0 -1.721451 -1.222822 -1.011290 14 1 0 -3.076396 -1.228904 0.212096 15 1 0 -3.079378 1.221745 0.214192 16 1 0 -1.724435 1.221054 -1.009208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320665 0.000000 3 C 2.501607 1.477811 0.000000 4 C 3.054443 2.501611 1.320669 0.000000 5 C 4.127998 4.209698 3.973311 3.607748 0.000000 6 C 3.608689 3.972463 4.211169 4.127201 1.315408 7 H 1.072445 2.102793 2.795399 2.856917 3.770801 8 H 1.072992 2.088587 3.468844 4.123795 4.808472 9 H 2.064196 1.075163 2.160731 3.394321 4.943040 10 H 3.394301 2.160727 1.075168 2.064210 4.620102 11 H 4.123781 3.468840 2.088578 1.072993 4.037987 12 H 2.856949 2.795402 2.102793 1.072445 3.340452 13 H 4.165398 3.905508 3.413618 3.143962 1.073085 14 H 4.892980 5.061368 4.690793 4.055101 1.074876 15 H 4.056603 4.690528 5.062642 4.891765 2.092596 16 H 3.144214 3.412723 3.907639 4.165262 2.089545 6 7 8 9 10 6 C 0.000000 7 H 3.346160 0.000000 8 H 4.036586 1.821441 0.000000 9 H 4.616516 3.039566 2.391285 0.000000 10 H 4.947461 3.833496 4.249258 2.377010 0.000000 11 H 4.809719 3.902978 5.190575 4.249273 2.391281 12 H 3.765089 2.295656 3.903019 3.833503 3.039576 13 H 2.089549 3.986804 4.944731 4.552715 3.867575 14 H 2.092598 4.346819 5.605473 5.880971 5.366315 15 H 1.074874 3.642034 4.324539 5.363809 5.884927 16 H 1.073084 3.206217 3.430147 3.863676 4.558191 11 12 13 14 15 11 H 0.000000 12 H 1.821458 0.000000 13 H 3.432868 3.201521 0.000000 14 H 4.324919 3.636264 1.825537 0.000000 15 H 5.605872 4.340929 3.053143 2.450652 0.000000 16 H 4.946754 3.981900 2.443878 3.053142 1.825536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0532209 1.8112292 1.3903283 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.2664493983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000370 0.000000 -0.000017 Rot= 1.000000 0.000001 0.000238 -0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655168574 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696783. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 9.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.27D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 8.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 5.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378449 -0.000001958 -0.000077282 2 6 0.000595050 0.000008185 0.000086065 3 6 0.000614652 -0.000009230 0.000102029 4 6 0.000364527 0.000005320 -0.000085553 5 6 -0.000931820 -0.000479398 -0.000009493 6 6 -0.000930436 0.000476937 -0.000006586 7 1 0.000020690 0.000002434 -0.000023282 8 1 0.000033033 0.000000178 -0.000004485 9 1 0.000062155 -0.000001433 0.000025393 10 1 0.000066492 0.000002951 0.000033641 11 1 0.000034711 0.000000337 -0.000002257 12 1 0.000016572 -0.000003839 -0.000032375 13 1 -0.000354313 0.000223692 0.000510394 14 1 0.000192171 0.000225938 -0.000514178 15 1 0.000192247 -0.000223810 -0.000513377 16 1 -0.000354180 -0.000226303 0.000511347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931820 RMS 0.000316971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000979 at pt 11 Maximum DWI gradient std dev = 0.278379428 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 11.37762 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951685 1.528241 0.622560 2 6 0 1.575156 0.740368 -0.234606 3 6 0 1.578098 -0.737562 -0.233238 4 6 0 0.953343 -1.526341 0.622167 5 6 0 -2.418673 -0.659979 -0.401915 6 6 0 -2.420239 0.655469 -0.400719 7 1 0 0.355490 1.148459 1.429113 8 1 0 1.014775 2.596355 0.542191 9 1 0 2.152948 1.190349 -1.021762 10 1 0 2.161530 -1.186673 -1.016731 11 1 0 1.021448 -2.594336 0.544330 12 1 0 0.350793 -1.147459 1.424410 13 1 0 -1.710622 -1.222572 -0.979696 14 1 0 -3.120959 -1.228892 0.180000 15 1 0 -3.123868 1.221647 0.182232 16 1 0 -1.713529 1.220791 -0.977474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320679 0.000000 3 C 2.501729 1.477933 0.000000 4 C 3.054582 2.501735 1.320684 0.000000 5 C 4.146948 4.235521 4.001081 3.629024 0.000000 6 C 3.630248 3.999747 4.237367 4.145798 1.315450 7 H 1.072479 2.102875 2.795578 2.857121 3.784059 8 H 1.072990 2.088571 3.468952 4.123929 4.825310 9 H 2.064218 1.075147 2.160802 3.394401 4.970679 10 H 3.394372 2.160797 1.075154 2.064237 4.651201 11 H 4.123910 3.468946 2.088559 1.072992 4.058516 12 H 2.857167 2.795584 2.102876 1.072480 3.353065 13 H 4.149949 3.899311 3.407068 3.123291 1.073162 14 H 4.938023 5.109146 4.742711 4.109005 1.074938 15 H 4.110721 4.741963 5.110734 4.936459 2.092617 16 H 3.123780 3.405600 3.901774 4.149432 2.089448 6 7 8 9 10 6 C 0.000000 7 H 3.360952 0.000000 8 H 4.056530 1.821453 0.000000 9 H 4.646055 3.039637 2.391284 0.000000 10 H 4.976501 3.833637 4.249305 2.377044 0.000000 11 H 4.826962 3.903185 5.190696 4.249327 2.391278 12 H 3.776276 2.295927 3.903245 3.833649 3.039651 13 H 2.089451 3.961435 4.932355 4.555341 3.872496 14 H 2.092621 4.392924 5.645174 5.925458 5.416515 15 H 1.074934 3.696756 4.375815 5.412520 5.930679 16 H 1.073160 3.174545 3.412507 3.866851 4.562183 11 12 13 14 15 11 H 0.000000 12 H 1.821476 0.000000 13 H 3.415933 3.167775 0.000000 14 H 4.376838 3.688936 1.825920 0.000000 15 H 5.645927 4.385082 3.053120 2.450542 0.000000 16 H 4.934692 3.954628 2.443365 3.053122 1.825917 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0616113 1.7891592 1.3762631 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.9534389635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000362 0.000000 -0.000016 Rot= 1.000000 0.000002 0.000240 -0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655337105 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 9.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.98D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.24D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 7.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 5.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362826 -0.000000522 -0.000069782 2 6 0.000550063 0.000006597 0.000074030 3 6 0.000576951 -0.000008547 0.000096253 4 6 0.000343581 0.000004930 -0.000081315 5 6 -0.000875745 -0.000515132 -0.000006500 6 6 -0.000873140 0.000512467 -0.000002480 7 1 0.000021954 0.000001969 -0.000018585 8 1 0.000030773 0.000000236 -0.000004768 9 1 0.000056208 -0.000001039 0.000021062 10 1 0.000062187 0.000003033 0.000032418 11 1 0.000033055 0.000000432 -0.000001685 12 1 0.000016236 -0.000003843 -0.000030996 13 1 -0.000406302 0.000239756 0.000521119 14 1 0.000254081 0.000243244 -0.000526439 15 1 0.000253807 -0.000240430 -0.000525086 16 1 -0.000406536 -0.000243151 0.000522755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875745 RMS 0.000315307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001077 at pt 13 Maximum DWI gradient std dev = 0.311693190 at pt 89 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 11.64219 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958642 1.528337 0.621463 2 6 0 1.585330 0.740434 -0.233350 3 6 0 1.588899 -0.737608 -0.231485 4 6 0 0.959865 -1.526399 0.620792 5 6 0 -2.435195 -0.660026 -0.402156 6 6 0 -2.436703 0.655459 -0.400846 7 1 0 0.359885 1.148629 1.426198 8 1 0 1.021729 2.596444 0.541030 9 1 0 2.165774 1.190362 -1.018558 10 1 0 2.176868 -1.186671 -1.011585 11 1 0 1.029170 -2.594379 0.543834 12 1 0 0.352541 -1.147586 1.419510 13 1 0 -1.700460 -1.222312 -0.946051 14 1 0 -3.164471 -1.228898 0.145689 15 1 0 -3.167273 1.221557 0.148134 16 1 0 -1.703253 1.220509 -0.943605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320694 0.000000 3 C 2.501849 1.478048 0.000000 4 C 3.054736 2.501859 1.320701 0.000000 5 C 4.165917 4.260799 4.028459 3.650132 0.000000 6 C 3.651767 4.026417 4.263191 4.164244 1.315486 7 H 1.072515 2.102960 2.795761 2.857347 3.798235 8 H 1.072987 2.088560 3.469058 4.124078 4.841954 9 H 2.064234 1.075129 2.160865 3.394477 4.997280 10 H 3.394435 2.160857 1.075138 2.064259 4.681868 11 H 4.124050 3.469050 2.088544 1.072990 4.079025 12 H 2.857412 2.795771 2.102962 1.072517 3.365658 13 H 4.134488 3.893165 3.400798 3.102386 1.073230 14 H 4.982847 5.155827 4.793554 4.162257 1.074985 15 H 4.164292 4.792103 5.157869 4.980757 2.092634 16 H 3.103205 3.398487 3.896101 4.133405 2.089334 6 7 8 9 10 6 C 0.000000 7 H 3.376716 0.000000 8 H 4.076188 1.821463 0.000000 9 H 4.674450 3.039706 2.391280 0.000000 10 H 5.005146 3.833777 4.249343 2.377069 0.000000 11 H 4.844186 3.903411 5.190829 4.249377 2.391272 12 H 3.787420 2.296236 3.903498 3.833796 3.039724 13 H 2.089336 3.936235 4.919819 4.557852 3.878045 14 H 2.092641 4.439980 5.684523 5.968233 5.465434 15 H 1.074979 3.752280 4.426332 5.459261 5.975312 16 H 1.073228 3.142876 3.394534 3.869870 4.566670 11 12 13 14 15 11 H 0.000000 12 H 1.821495 0.000000 13 H 3.399000 3.133094 0.000000 14 H 4.428282 3.741471 1.826272 0.000000 15 H 5.685779 4.429258 3.053077 2.450458 0.000000 16 H 4.922598 3.926636 2.442823 3.053082 1.826267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0699399 1.7677521 1.3625659 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.6493952948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000354 0.000000 -0.000016 Rot= 1.000000 0.000003 0.000238 -0.000002 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655497923 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 9.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.98D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.22D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 7.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 5.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353659 0.000001369 -0.000056649 2 6 0.000502231 0.000004413 0.000059503 3 6 0.000539753 -0.000007499 0.000090888 4 6 0.000326657 0.000004479 -0.000073016 5 6 -0.000824717 -0.000541868 -0.000007311 6 6 -0.000820121 0.000538831 -0.000001579 7 1 0.000024487 0.000001389 -0.000012211 8 1 0.000028739 0.000000252 -0.000004908 9 1 0.000049417 -0.000000523 0.000015323 10 1 0.000057970 0.000003098 0.000030981 11 1 0.000031919 0.000000613 -0.000000608 12 1 0.000016188 -0.000003799 -0.000029117 13 1 -0.000453990 0.000251180 0.000518038 14 1 0.000311829 0.000256600 -0.000526149 15 1 0.000310907 -0.000252802 -0.000523932 16 1 -0.000454927 -0.000255734 0.000520749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824717 RMS 0.000312897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001158 at pt 13 Maximum DWI gradient std dev = 0.343297202 at pt 132 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 11.90675 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965886 1.528446 0.620633 2 6 0 1.595048 0.740495 -0.232341 3 6 0 1.599551 -0.737649 -0.229729 4 6 0 0.966456 -1.526454 0.619550 5 6 0 -2.451624 -0.660078 -0.402511 6 6 0 -2.453046 0.655437 -0.401016 7 1 0 0.365685 1.148824 1.424385 8 1 0 1.028577 2.596545 0.539829 9 1 0 2.177167 1.190361 -1.016317 10 1 0 2.192010 -1.186666 -1.006428 11 1 0 1.037154 -2.594414 0.543635 12 1 0 0.354387 -1.147710 1.414724 13 1 0 -1.691523 -1.222052 -0.910819 14 1 0 -3.206613 -1.228927 0.109404 15 1 0 -3.209254 1.221473 0.112197 16 1 0 -1.694141 1.220209 -0.908003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320710 0.000000 3 C 2.501966 1.478153 0.000000 4 C 3.054900 2.501980 1.320718 0.000000 5 C 4.185193 4.285571 4.055600 3.671306 0.000000 6 C 3.673555 4.052499 4.288773 4.182726 1.315517 7 H 1.072554 2.103047 2.795943 2.857586 3.814041 8 H 1.072984 2.088554 3.469161 4.124237 4.858538 9 H 2.064245 1.075110 2.160922 3.394549 5.022608 10 H 3.394487 2.160908 1.075121 2.064278 4.712255 11 H 4.124195 3.469151 2.088531 1.072987 4.099807 12 H 2.857679 2.795958 2.103048 1.072557 3.378436 13 H 4.119758 3.887605 3.395541 3.082132 1.073287 14 H 5.027347 5.201092 4.843096 4.214651 1.075013 15 H 4.217171 4.840595 5.203814 5.024446 2.092645 16 H 3.083421 3.391963 3.891231 4.117809 2.089206 6 7 8 9 10 6 C 0.000000 7 H 3.394225 0.000000 8 H 4.095703 1.821472 0.000000 9 H 4.701448 3.039773 2.391276 0.000000 10 H 5.033529 3.833905 4.249373 2.377093 0.000000 11 H 4.861625 3.903643 5.190968 4.249424 2.391264 12 H 3.798675 2.296582 3.903770 3.833936 3.039796 13 H 2.089206 3.912331 4.907647 4.560442 3.884871 14 H 2.092658 4.488228 5.723315 6.008768 5.512894 15 H 1.075005 3.808845 4.475812 5.503457 6.018646 16 H 1.073284 3.112558 3.376938 3.872939 4.572188 11 12 13 14 15 11 H 0.000000 12 H 1.821516 0.000000 13 H 3.382971 3.098294 0.000000 14 H 4.479138 3.793571 1.826582 0.000000 15 H 5.725305 4.473158 3.053012 2.450403 0.000000 16 H 4.911067 3.898535 2.442264 3.053024 1.826575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0779650 1.7468299 1.3491619 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.3504228687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000345 0.000000 -0.000016 Rot= 1.000000 0.000005 0.000233 -0.000003 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721296. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655650379 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696711. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 9.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.18D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 7.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 4.90D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350285 0.000003574 -0.000037622 2 6 0.000449898 0.000001780 0.000041543 3 6 0.000503361 -0.000006217 0.000086626 4 6 0.000311732 0.000004197 -0.000061340 5 6 -0.000777104 -0.000558035 -0.000011902 6 6 -0.000769210 0.000554362 -0.000003455 7 1 0.000028753 0.000000877 -0.000004434 8 1 0.000026710 0.000000139 -0.000004965 9 1 0.000041238 -0.000000023 0.000008223 10 1 0.000053999 0.000003246 0.000029845 11 1 0.000031273 0.000000968 0.000001087 12 1 0.000016102 -0.000003814 -0.000027389 13 1 -0.000493898 0.000257075 0.000500738 14 1 0.000362541 0.000265344 -0.000512848 15 1 0.000360447 -0.000260024 -0.000509260 16 1 -0.000496127 -0.000263449 0.000505153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777104 RMS 0.000308457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001192 at pt 13 Maximum DWI gradient std dev = 0.373090564 at pt 87 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965714 1.528447 0.620629 2 6 0 1.594734 0.740493 -0.232444 3 6 0 1.599201 -0.737648 -0.229856 4 6 0 0.966309 -1.526455 0.619560 5 6 0 -2.451152 -0.660078 -0.402402 6 6 0 -2.452578 0.655439 -0.400911 7 1 0 0.365657 1.148825 1.424489 8 1 0 1.028408 2.596545 0.539827 9 1 0 2.176728 1.190359 -1.016510 10 1 0 2.191425 -1.186664 -1.006714 11 1 0 1.036939 -2.594416 0.543602 12 1 0 0.354515 -1.147712 1.414927 13 1 0 -1.690779 -1.222029 -0.908466 14 1 0 -3.206438 -1.228906 0.107211 15 1 0 -3.209085 1.221470 0.110001 16 1 0 -1.693401 1.220173 -0.905649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320709 0.000000 3 C 2.501962 1.478150 0.000000 4 C 3.054902 2.501976 1.320711 0.000000 5 C 4.184639 4.284820 4.054769 3.670703 0.000000 6 C 3.672928 4.051709 4.287990 4.182201 1.315518 7 H 1.072554 2.103044 2.795938 2.857589 3.813670 8 H 1.072984 2.088553 3.469158 4.124238 4.858058 9 H 2.064239 1.075107 2.160919 3.394542 5.021804 10 H 3.394472 2.160895 1.075106 2.064251 4.711264 11 H 4.124197 3.469150 2.088531 1.072986 4.099191 12 H 2.857673 2.795942 2.103023 1.072542 3.378201 13 H 4.118276 3.886270 3.393981 3.080204 1.072407 14 H 5.027270 5.200495 4.842429 4.214601 1.074117 15 H 4.217098 4.839967 5.203197 5.024406 2.092185 16 H 3.081469 3.390447 3.889857 4.116344 2.088728 6 7 8 9 10 6 C 0.000000 7 H 3.393812 0.000000 8 H 4.095137 1.821472 0.000000 9 H 4.700592 3.039766 2.391271 0.000000 10 H 5.032603 3.833886 4.249361 2.377089 0.000000 11 H 4.861109 3.903643 5.190969 4.249422 2.391251 12 H 3.798471 2.296584 3.903766 3.833917 3.039753 13 H 2.088740 3.910570 4.906428 4.559484 3.883608 14 H 2.092187 4.488730 5.723212 6.007834 5.511764 15 H 1.074116 3.809453 4.475704 5.502451 6.017613 16 H 1.072396 3.110363 3.375211 3.871831 4.571100 11 12 13 14 15 11 H 0.000000 12 H 1.821500 0.000000 13 H 3.381182 3.096272 0.000000 14 H 4.478985 3.794351 1.824519 0.000000 15 H 5.725182 4.473823 3.051756 2.450378 0.000000 16 H 4.909804 3.896910 2.442205 3.051746 1.824512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0782077 1.7474893 1.3495299 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.3745288374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000011 0.000000 0.000003 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655653099 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354674 0.000005589 -0.000031318 2 6 0.000449945 0.000002713 0.000040366 3 6 0.000503599 -0.000001799 0.000083562 4 6 0.000316991 -0.000002451 -0.000055015 5 6 -0.000781428 -0.000002644 -0.000020324 6 6 -0.000776458 -0.000001329 -0.000009145 7 1 0.000026908 0.000000853 -0.000004388 8 1 0.000027171 0.000000427 -0.000004933 9 1 0.000041982 -0.000000055 0.000006450 10 1 0.000060046 0.000000043 0.000020616 11 1 0.000032615 -0.000000121 -0.000000063 12 1 0.000007845 -0.000000501 -0.000018793 13 1 0.000032999 0.000000967 0.000147143 14 1 -0.000165784 -0.000000216 -0.000152472 15 1 -0.000164969 -0.000000262 -0.000150723 16 1 0.000033865 -0.000001212 0.000149037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781428 RMS 0.000207395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000206 Magnitude of corrector gradient = 0.0014403247 Magnitude of analytic gradient = 0.0014368764 Magnitude of difference = 0.0000075691 Angle between gradients (degrees)= 0.2684 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001380 at pt 63 Maximum DWI gradient std dev = 0.623697243 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 12.17130 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973629 1.528571 0.620208 2 6 0 1.604180 0.740548 -0.231697 3 6 0 1.610121 -0.737683 -0.227928 4 6 0 0.973183 -1.526495 0.618493 5 6 0 -2.468079 -0.660140 -0.403066 6 6 0 -2.469364 0.655398 -0.401263 7 1 0 0.373622 1.149049 1.424213 8 1 0 1.035316 2.596660 0.538560 9 1 0 2.186541 1.190337 -1.015512 10 1 0 2.207158 -1.186659 -1.001114 11 1 0 1.045628 -2.594431 0.543923 12 1 0 0.356223 -1.147815 1.409969 13 1 0 -1.684337 -1.221808 -0.874536 14 1 0 -3.247108 -1.228987 0.071449 15 1 0 -3.249494 1.221392 0.074823 16 1 0 -1.686679 1.219896 -0.871101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320726 0.000000 3 C 2.502072 1.478248 0.000000 4 C 3.055067 2.502092 1.320736 0.000000 5 C 4.205104 4.309824 4.082695 3.692754 0.000000 6 C 3.695948 4.077961 4.314269 4.201391 1.315540 7 H 1.072599 2.103136 2.796114 2.857831 3.832411 8 H 1.072980 2.088553 3.469258 4.124398 4.875159 9 H 2.064253 1.075091 2.160975 3.394612 5.046270 10 H 3.394519 2.160952 1.075105 2.064294 4.742649 11 H 4.124336 3.469244 2.088520 1.072984 4.121214 12 H 2.857963 2.796136 2.103134 1.072601 3.391401 13 H 4.106535 3.883095 3.392039 3.063394 1.073316 14 H 5.071478 5.244613 4.891184 4.265985 1.075006 15 H 4.269258 4.887056 5.248380 5.067293 2.092642 16 H 3.065375 3.386497 3.887760 4.103221 2.089061 6 7 8 9 10 6 C 0.000000 7 H 3.414472 0.000000 8 H 4.115161 1.821482 0.000000 9 H 4.726618 3.039841 2.391276 0.000000 10 H 5.061902 3.834005 4.249390 2.377130 0.000000 11 H 4.879542 3.903862 5.191104 4.249469 2.391258 12 H 3.809997 2.296974 3.904051 3.834055 3.039867 13 H 2.089056 3.891067 4.896330 4.563114 3.893712 14 H 2.092666 4.538140 5.761330 6.046417 5.558885 15 H 1.074993 3.866918 4.523937 5.544391 6.060644 16 H 1.073313 3.085178 3.360339 3.876024 4.579343 11 12 13 14 15 11 H 0.000000 12 H 1.821541 0.000000 13 H 3.368802 3.064037 0.000000 14 H 4.529377 3.844765 1.826799 0.000000 15 H 5.764428 4.516298 3.052905 2.450383 0.000000 16 H 4.900703 3.870760 2.441708 3.052928 1.826790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854319 1.7262330 1.3359855 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.0529514098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000345 0.000000 -0.000019 Rot= 1.000000 0.000008 0.000212 -0.000004 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655793785 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 9.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 7.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-12 4.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352420 0.000005788 -0.000012164 2 6 0.000390949 -0.000000928 0.000018644 3 6 0.000469117 -0.000004981 0.000084803 4 6 0.000296150 0.000004488 -0.000047457 5 6 -0.000731733 -0.000553616 -0.000020380 6 6 -0.000718142 0.000548844 -0.000007553 7 1 0.000035906 0.000000902 0.000003922 8 1 0.000024361 -0.000000339 -0.000004989 9 1 0.000030598 0.000000096 0.000000111 10 1 0.000050518 0.000003725 0.000030065 11 1 0.000031147 0.000001714 0.000003636 12 1 0.000015638 -0.000004156 -0.000027143 13 1 -0.000512536 0.000252513 0.000463743 14 1 0.000393519 0.000264892 -0.000480985 15 1 0.000389248 -0.000257048 -0.000475153 16 1 -0.000517160 -0.000261893 0.000470902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731733 RMS 0.000297963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001253 at pt 18 Maximum DWI gradient std dev = 0.381505695 at pt 131 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973438 1.528571 0.620188 2 6 0 1.603886 0.740546 -0.231793 3 6 0 1.609770 -0.737682 -0.228063 4 6 0 0.973034 -1.526497 0.618496 5 6 0 -2.467605 -0.660139 -0.402943 6 6 0 -2.468896 0.655400 -0.401146 7 1 0 0.373523 1.149050 1.424262 8 1 0 1.035150 2.596659 0.538557 9 1 0 2.186170 1.190334 -1.015664 10 1 0 2.206556 -1.186657 -1.001421 11 1 0 1.045389 -2.594432 0.543868 12 1 0 0.356372 -1.147817 1.410183 13 1 0 -1.683713 -1.221790 -0.872205 14 1 0 -3.246806 -1.228960 0.069295 15 1 0 -3.249202 1.221392 0.072663 16 1 0 -1.686063 1.219857 -0.868769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320727 0.000000 3 C 2.502069 1.478244 0.000000 4 C 3.055069 2.502089 1.320728 0.000000 5 C 4.204524 4.309088 4.081859 3.692141 0.000000 6 C 3.695296 4.077190 4.313484 4.200859 1.315541 7 H 1.072599 2.103137 2.796111 2.857835 3.831951 8 H 1.072979 2.088553 3.469254 4.124399 4.874674 9 H 2.064252 1.075090 2.160972 3.394606 5.045523 10 H 3.394504 2.160937 1.075089 2.064267 4.741642 11 H 4.124337 3.469243 2.088522 1.072982 4.120566 12 H 2.857956 2.796120 2.103109 1.072585 3.391180 13 H 4.105141 3.881907 3.390621 3.061591 1.072448 14 H 5.071284 5.243932 4.890409 4.265817 1.074114 15 H 4.269055 4.886344 5.247667 5.067159 2.092189 16 H 3.063535 3.385150 3.886511 4.101854 2.088585 6 7 8 9 10 6 C 0.000000 7 H 3.413963 0.000000 8 H 4.114592 1.821482 0.000000 9 H 4.725825 3.039841 2.391275 0.000000 10 H 5.060963 3.833989 4.249376 2.377121 0.000000 11 H 4.879001 3.903864 5.191104 4.249468 2.391246 12 H 3.809809 2.296974 3.904046 3.834038 3.039823 13 H 2.088600 3.889327 4.895204 4.562338 3.892573 14 H 2.092193 4.538463 5.761139 6.045441 5.557641 15 H 1.074113 3.867323 4.523725 5.543346 6.059508 16 H 1.072432 3.083002 3.358742 3.875131 4.578360 11 12 13 14 15 11 H 0.000000 12 H 1.821522 0.000000 13 H 3.367107 3.062143 0.000000 14 H 4.529092 3.845447 1.824756 0.000000 15 H 5.764205 4.516888 3.051666 2.450356 0.000000 16 H 4.899507 3.869243 2.441650 3.051654 1.824747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0856693 1.7268842 1.3363517 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.0767974307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000010 0.000000 0.000003 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655796397 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357823 0.000006026 -0.000007499 2 6 0.000390243 0.000002104 0.000018908 3 6 0.000468492 -0.000001334 0.000082202 4 6 0.000302386 -0.000001445 -0.000041855 5 6 -0.000732703 -0.000003055 -0.000030960 6 6 -0.000725280 -0.000002224 -0.000013400 7 1 0.000034616 0.000000929 0.000003200 8 1 0.000024838 0.000000451 -0.000004924 9 1 0.000030341 -0.000000163 -0.000000325 10 1 0.000056715 0.000000053 0.000020393 11 1 0.000032724 -0.000000008 0.000002231 12 1 0.000006752 -0.000000364 -0.000017805 13 1 0.000023632 0.000000793 0.000140365 14 1 -0.000148365 -0.000000324 -0.000148317 15 1 -0.000147145 -0.000000245 -0.000145569 16 1 0.000024933 -0.000001194 0.000143355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732703 RMS 0.000193670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000195 Magnitude of corrector gradient = 0.0013451337 Magnitude of analytic gradient = 0.0013417836 Magnitude of difference = 0.0000072993 Angle between gradients (degrees)= 0.2766 Pt 67 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001279 at pt 74 Maximum DWI gradient std dev = 0.649399430 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 12.43580 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982118 1.528718 0.620378 2 6 0 1.612495 0.740590 -0.231585 3 6 0 1.620730 -0.737708 -0.225961 4 6 0 0.980038 -1.526508 0.617659 5 6 0 -2.484650 -0.660222 -0.403959 6 6 0 -2.485712 0.655330 -0.401629 7 1 0 0.384742 1.149317 1.426468 8 1 0 1.041831 2.596792 0.537140 9 1 0 2.192967 1.190274 -1.016841 10 1 0 2.222809 -1.186651 -0.995229 11 1 0 1.054896 -2.594406 0.545004 12 1 0 0.357584 -1.147874 1.404912 13 1 0 -1.679361 -1.221600 -0.838039 14 1 0 -3.285700 -1.229084 0.032298 15 1 0 -3.287669 1.221300 0.036663 16 1 0 -1.681251 1.219561 -0.833539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320743 0.000000 3 C 2.502159 1.478331 0.000000 4 C 3.055228 2.502189 1.320752 0.000000 5 C 4.226016 4.333426 4.109968 3.714596 0.000000 6 C 3.719295 4.102619 4.339849 4.220284 1.315555 7 H 1.072653 2.103230 2.796257 2.858075 3.854648 8 H 1.072976 2.088560 3.469343 4.124549 4.891818 9 H 2.064264 1.075077 2.161033 3.394656 5.067550 10 H 3.394514 2.160993 1.075091 2.064313 4.773563 11 H 4.124455 3.469323 2.088512 1.072981 4.143668 12 H 2.858265 2.796287 2.103217 1.072651 3.404132 13 H 4.095692 3.879985 3.391075 3.047036 1.073341 14 H 5.115230 5.285977 4.937733 4.315974 1.074990 15 H 4.320453 4.930989 5.291415 5.108947 2.092633 16 H 3.050080 3.382384 3.886275 4.090150 2.088917 6 7 8 9 10 6 C 0.000000 7 H 3.438818 0.000000 8 H 4.134504 1.821498 0.000000 9 H 4.749177 3.039920 2.391289 0.000000 10 H 5.090720 3.834039 4.249389 2.377211 0.000000 11 H 4.898245 3.904043 5.191221 4.249514 2.391257 12 H 3.820925 2.297453 3.904325 3.834117 3.039941 13 H 2.088904 3.874243 4.886320 4.565526 3.905491 14 H 2.092675 4.590495 5.798251 6.080277 5.603684 15 H 1.074968 3.927257 4.570233 5.581058 6.101508 16 H 1.073341 3.062824 3.345251 3.878662 4.588865 11 12 13 14 15 11 H 0.000000 12 H 1.821576 0.000000 13 H 3.357613 3.030744 0.000000 14 H 4.579055 3.894121 1.826983 0.000000 15 H 5.803094 4.557737 3.052789 2.450389 0.000000 16 H 4.892159 3.843470 2.441165 3.052833 1.826974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0920623 1.7058496 1.3230004 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.7534370369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000333 0.000000 -0.000018 Rot= 1.000000 0.000013 0.000199 -0.000007 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655927210 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 9.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 7.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 4.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360107 0.000007248 0.000020938 2 6 0.000322748 -0.000002908 -0.000011830 3 6 0.000440772 -0.000003773 0.000087671 4 6 0.000275725 0.000005672 -0.000033278 5 6 -0.000687630 -0.000542950 -0.000032728 6 6 -0.000664356 0.000536344 -0.000012430 7 1 0.000048918 0.000002711 0.000010563 8 1 0.000020964 -0.000001882 -0.000004925 9 1 0.000015079 -0.000001212 -0.000007712 10 1 0.000048078 0.000005013 0.000033363 11 1 0.000031506 0.000003487 0.000007470 12 1 0.000014365 -0.000005350 -0.000030520 13 1 -0.000523412 0.000243772 0.000419536 14 1 0.000418761 0.000262203 -0.000443304 15 1 0.000410680 -0.000250048 -0.000433884 16 1 -0.000532306 -0.000258324 0.000431071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687630 RMS 0.000285986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001203 at pt 18 Maximum DWI gradient std dev = 0.401719213 at pt 87 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981896 1.528717 0.620336 2 6 0 1.612221 0.740586 -0.231665 3 6 0 1.620362 -0.737706 -0.226110 4 6 0 0.979885 -1.526511 0.617658 5 6 0 -2.484158 -0.660221 -0.403821 6 6 0 -2.485229 0.655333 -0.401502 7 1 0 0.384528 1.149319 1.426428 8 1 0 1.041670 2.596789 0.537145 9 1 0 2.192690 1.190268 -1.016920 10 1 0 2.222149 -1.186645 -0.995581 11 1 0 1.054614 -2.594407 0.544918 12 1 0 0.357783 -1.147878 1.405162 13 1 0 -1.678764 -1.221592 -0.835622 14 1 0 -3.285331 -1.229049 0.030078 15 1 0 -3.287317 1.221309 0.034430 16 1 0 -1.680666 1.219517 -0.831124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320745 0.000000 3 C 2.502156 1.478325 0.000000 4 C 3.055229 2.502185 1.320745 0.000000 5 C 4.225384 4.332691 4.109096 3.713955 0.000000 6 C 3.718589 4.101854 4.339032 4.219732 1.315556 7 H 1.072648 2.103227 2.796253 2.858080 3.854037 8 H 1.072973 2.088561 3.469337 4.124548 4.891317 9 H 2.064263 1.075074 2.161024 3.394647 5.066863 10 H 3.394497 2.160972 1.075072 2.064284 4.772486 11 H 4.124455 3.469321 2.088515 1.072976 4.142956 12 H 2.858257 2.796269 2.103187 1.072630 3.403947 13 H 4.094279 3.878851 3.389673 3.045227 1.072497 14 H 5.114969 5.285262 4.936890 4.315762 1.074110 15 H 4.320181 4.930251 5.290646 5.108784 2.092195 16 H 3.048210 3.381099 3.885042 4.088786 2.088444 6 7 8 9 10 6 C 0.000000 7 H 3.438147 0.000000 8 H 4.133923 1.821490 0.000000 9 H 4.748455 3.039914 2.391290 0.000000 10 H 5.089717 3.834019 4.249371 2.377191 0.000000 11 H 4.897653 3.904044 5.191218 4.249508 2.391248 12 H 3.820775 2.297451 3.904316 3.834096 3.039890 13 H 2.088466 3.872371 4.885210 4.564876 3.904347 14 H 2.092205 4.590675 5.798025 6.079311 5.602331 15 H 1.074109 3.927504 4.569988 5.580034 6.100277 16 H 1.072474 3.060473 3.343673 3.877920 4.587878 11 12 13 14 15 11 H 0.000000 12 H 1.821549 0.000000 13 H 3.355870 3.028873 0.000000 14 H 4.578688 3.894833 1.824980 0.000000 15 H 5.802814 4.558367 3.051589 2.450363 0.000000 16 H 4.890937 3.841980 2.441113 3.051572 1.824969 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0923098 1.7065116 1.3233742 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.7774480900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000010 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.655929685 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367898 0.000006656 0.000021944 2 6 0.000320851 0.000001295 -0.000009024 3 6 0.000438457 -0.000000707 0.000086244 4 6 0.000283975 0.000000326 -0.000029244 5 6 -0.000684201 -0.000004214 -0.000045780 6 6 -0.000672732 -0.000003292 -0.000017681 7 1 0.000045375 0.000001055 0.000013016 8 1 0.000021859 0.000000466 -0.000005316 9 1 0.000015734 -0.000000359 -0.000009232 10 1 0.000055410 0.000000088 0.000021893 11 1 0.000033641 0.000000202 0.000005479 12 1 0.000003420 -0.000000133 -0.000018447 13 1 0.000013354 0.000000649 0.000129684 14 1 -0.000130147 -0.000000304 -0.000141213 15 1 -0.000128263 -0.000000394 -0.000136808 16 1 0.000015369 -0.000001335 0.000134483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684201 RMS 0.000180204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0012518675 Magnitude of analytic gradient = 0.0012484873 Magnitude of difference = 0.0000076014 Angle between gradients (degrees)= 0.3120 Pt 68 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001250 at pt 78 Maximum DWI gradient std dev = 0.677107500 at pt 107 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 12.70022 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991667 1.528898 0.621392 2 6 0 1.619534 0.740611 -0.232307 3 6 0 1.631566 -0.737716 -0.223609 4 6 0 0.986865 -1.526463 0.617025 5 6 0 -2.501322 -0.660344 -0.405355 6 6 0 -2.502004 0.655213 -0.402104 7 1 0 0.400715 1.149660 1.432382 8 1 0 1.047782 2.596945 0.535342 9 1 0 2.194807 1.190129 -1.021477 10 1 0 2.239924 -1.186630 -0.987931 11 1 0 1.065372 -2.594298 0.547358 12 1 0 0.357384 -1.147846 1.398765 13 1 0 -1.676933 -1.221470 -0.802325 14 1 0 -3.322067 -1.229228 -0.007539 15 1 0 -3.323329 1.221186 -0.001440 16 1 0 -1.678054 1.219183 -0.795955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320763 0.000000 3 C 2.502207 1.478402 0.000000 4 C 3.055369 2.502251 1.320768 0.000000 5 C 4.248290 4.355924 4.137606 3.736693 0.000000 6 C 3.743875 4.125918 4.365606 4.239167 1.315562 7 H 1.072730 2.103337 2.796335 2.858324 3.882681 8 H 1.072975 2.088578 3.469406 4.124667 4.908256 9 H 2.064298 1.075079 2.161116 3.394656 5.085026 10 H 3.394431 2.161043 1.075086 2.064347 4.805808 11 H 4.124519 3.469379 2.088507 1.072981 4.167631 12 H 2.858598 2.796370 2.103293 1.072713 3.415364 13 H 4.088144 3.878321 3.393390 3.033710 1.073343 14 H 5.158596 5.324491 4.982645 4.364095 1.074946 15 H 4.370560 4.971534 5.332696 5.148772 2.092606 16 H 3.038454 3.379470 3.887238 4.078833 2.088771 6 7 8 9 10 6 C 0.000000 7 H 3.469234 0.000000 8 H 4.153324 1.821540 0.000000 9 H 4.767577 3.040037 2.391335 0.000000 10 H 5.120689 3.833908 4.249353 2.377424 0.000000 11 H 4.918025 3.904133 5.191286 4.249559 2.391279 12 H 3.830176 2.298161 3.904562 3.834034 3.040029 13 H 2.088746 3.864297 4.877880 4.566640 3.921407 14 H 2.092679 4.646675 5.833515 6.108785 5.647896 15 H 1.074910 3.991173 4.613833 5.611708 6.141704 16 H 1.073347 3.048212 3.331780 3.879530 4.601667 11 12 13 14 15 11 H 0.000000 12 H 1.821637 0.000000 13 H 3.350603 2.998110 0.000000 14 H 4.628277 3.939883 1.827078 0.000000 15 H 5.841215 4.595709 3.052639 2.450422 0.000000 16 H 4.886053 3.816102 2.440661 3.052720 1.827071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0975847 1.6857275 1.3102653 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.4515230158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000318 0.000001 -0.000016 Rot= 1.000000 0.000022 0.000179 -0.000011 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656050729 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 1.53D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 1.06D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 7.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 4.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374526 0.000005650 0.000065407 2 6 0.000241116 -0.000001965 -0.000054939 3 6 0.000425811 -0.000002700 0.000098745 4 6 0.000243989 0.000008690 -0.000020921 5 6 -0.000645749 -0.000515059 -0.000049549 6 6 -0.000605659 0.000505282 -0.000016231 7 1 0.000075331 0.000009769 0.000008383 8 1 0.000015123 -0.000006583 -0.000004143 9 1 -0.000011118 -0.000006897 -0.000010786 10 1 0.000046775 0.000008638 0.000043901 11 1 0.000032255 0.000008168 0.000013685 12 1 0.000013094 -0.000009112 -0.000042998 13 1 -0.000511664 0.000224995 0.000363390 14 1 0.000424564 0.000252594 -0.000395585 15 1 0.000409756 -0.000232993 -0.000380323 16 1 -0.000528149 -0.000248478 0.000381963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645749 RMS 0.000269120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 18 Maximum DWI gradient std dev = 0.415987402 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991413 1.528896 0.621317 2 6 0 1.619308 0.740606 -0.232355 3 6 0 1.631188 -0.737712 -0.223775 4 6 0 0.986724 -1.526467 0.617021 5 6 0 -2.500835 -0.660341 -0.405201 6 6 0 -2.501532 0.655217 -0.401968 7 1 0 0.400344 1.149663 1.432184 8 1 0 1.047642 2.596935 0.535371 9 1 0 2.194691 1.190113 -1.021423 10 1 0 2.239188 -1.186615 -0.988346 11 1 0 1.065041 -2.594297 0.547230 12 1 0 0.357682 -1.147854 1.399067 13 1 0 -1.676368 -1.221477 -0.799854 14 1 0 -3.321672 -1.229180 -0.009789 15 1 0 -3.322960 1.221210 -0.003714 16 1 0 -1.677512 1.219131 -0.793492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320762 0.000000 3 C 2.502201 1.478391 0.000000 4 C 3.055369 2.502243 1.320759 0.000000 5 C 4.247622 4.355239 4.136728 3.736065 0.000000 6 C 3.743139 4.125213 4.364788 4.238633 1.315563 7 H 1.072700 2.103305 2.796313 2.858322 3.881873 8 H 1.072966 2.088580 3.469395 4.124660 4.907771 9 H 2.064280 1.075059 2.161086 3.394627 5.084475 10 H 3.394401 2.161007 1.075056 2.064308 4.804669 11 H 4.124515 3.469371 2.088510 1.072970 4.166867 12 H 2.858583 2.796340 2.103247 1.072678 3.415286 13 H 4.086727 3.877281 3.392023 3.031931 1.072553 14 H 5.158292 5.323803 4.981782 4.363890 1.074105 15 H 4.370258 4.970843 5.331922 5.148632 2.092204 16 H 3.036577 3.378296 3.886040 4.077499 2.088311 6 7 8 9 10 6 C 0.000000 7 H 3.468353 0.000000 8 H 4.152771 1.821500 0.000000 9 H 4.767006 3.039985 2.391334 0.000000 10 H 5.119630 3.833864 4.249323 2.377375 0.000000 11 H 4.917393 3.904126 5.191274 4.249534 2.391272 12 H 3.830130 2.298152 3.904543 3.833988 3.039952 13 H 2.088346 3.862257 4.876815 4.566176 3.920246 14 H 2.092221 4.646674 5.833289 6.107917 5.646463 15 H 1.074104 3.991230 4.613610 5.610809 6.140409 16 H 1.072519 3.045643 3.330268 3.879014 4.600665 11 12 13 14 15 11 H 0.000000 12 H 1.821587 0.000000 13 H 3.348819 2.996337 0.000000 14 H 4.627857 3.940702 1.825181 0.000000 15 H 5.840906 4.596454 3.051528 2.450398 0.000000 16 H 4.884809 3.814701 2.440616 3.051504 1.825172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0978568 1.6863695 1.3106280 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.4751832707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000010 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000007 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656052879 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387676 0.000007704 0.000057601 2 6 0.000236757 -0.000000003 -0.000047228 3 6 0.000419714 0.000000356 0.000100662 4 6 0.000256397 0.000003346 -0.000021170 5 6 -0.000635810 -0.000006223 -0.000065252 6 6 -0.000617434 -0.000005140 -0.000019377 7 1 0.000060984 0.000001309 0.000025990 8 1 0.000017547 0.000000453 -0.000006614 9 1 -0.000003559 -0.000000771 -0.000021381 10 1 0.000058202 0.000000230 0.000026835 11 1 0.000035775 0.000000599 0.000010168 12 1 -0.000004354 0.000000228 -0.000022604 13 1 0.000003296 0.000000371 0.000115336 14 1 -0.000112360 -0.000000272 -0.000131679 15 1 -0.000109353 -0.000000592 -0.000124472 16 1 0.000006521 -0.000001594 0.000123184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635810 RMS 0.000167818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0011657673 Magnitude of analytic gradient = 0.0011626740 Magnitude of difference = 0.0000074784 Angle between gradients (degrees)= 0.3351 Pt 69 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001162 at pt 84 Maximum DWI gradient std dev = 0.691542302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26422 NET REACTION COORDINATE UP TO THIS POINT = 12.96444 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002587 1.529133 0.623542 2 6 0 1.624479 0.740591 -0.234334 3 6 0 1.642896 -0.737689 -0.220479 4 6 0 0.993185 -1.526310 0.616432 5 6 0 -2.517818 -0.660540 -0.407438 6 6 0 -2.517839 0.655013 -0.402568 7 1 0 0.423992 1.150137 1.443680 8 1 0 1.052384 2.597108 0.532721 9 1 0 2.189411 1.189799 -1.031177 10 1 0 2.260224 -1.186546 -0.977634 11 1 0 1.077542 -2.594019 0.551710 12 1 0 0.353444 -1.147664 1.389910 13 1 0 -1.677245 -1.221493 -0.769029 14 1 0 -3.355558 -1.229426 -0.047051 15 1 0 -3.355597 1.221036 -0.037908 16 1 0 -1.677039 1.218709 -0.759368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320795 0.000000 3 C 2.502168 1.478459 0.000000 4 C 3.055465 2.502233 1.320783 0.000000 5 C 4.272099 4.376271 4.165626 3.758324 0.000000 6 C 3.769666 4.146616 4.391411 4.257208 1.315562 7 H 1.072864 2.103480 2.796255 2.858617 3.919111 8 H 1.072987 2.088618 3.469421 4.124692 4.923668 9 H 2.064411 1.075126 2.161277 3.394528 5.096156 10 H 3.394161 2.161139 1.075105 2.064431 4.840609 11 H 4.124459 3.469385 2.088508 1.072991 4.193438 12 H 2.859011 2.796283 2.103358 1.072804 3.422264 13 H 4.084935 3.877764 3.399752 3.023840 1.073302 14 H 5.201228 5.358807 5.025577 4.409072 1.074858 15 H 4.418846 5.007051 5.371672 5.185361 2.092547 16 H 3.031369 3.377022 3.890997 4.069158 2.088621 6 7 8 9 10 6 C 0.000000 7 H 3.508297 0.000000 8 H 4.170490 1.821661 0.000000 9 H 4.779053 3.040263 2.391470 0.000000 10 H 5.152857 3.833354 4.249246 2.378003 0.000000 11 H 4.938990 3.904030 5.191223 4.249596 2.391362 12 H 3.834956 2.299513 3.904690 3.833558 3.040162 13 H 2.088580 3.864700 4.871051 4.564437 3.943147 14 H 2.092672 4.708460 5.865872 6.129261 5.692525 15 H 1.074801 4.060224 4.652901 5.633353 6.181988 16 H 1.073314 3.045070 3.319522 3.876100 4.618976 11 12 13 14 15 11 H 0.000000 12 H 1.821769 0.000000 13 H 3.349184 2.964822 0.000000 14 H 4.676859 3.978472 1.827033 0.000000 15 H 5.878351 4.626704 3.052433 2.450479 0.000000 16 H 4.882985 3.787080 2.440221 3.052570 1.827037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1018011 1.6662552 1.2980475 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.1526263603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000293 0.000002 -0.000011 Rot= 1.000000 0.000037 0.000154 -0.000017 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656166218 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 7.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 4.25D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397232 -0.000004695 0.000130302 2 6 0.000141055 0.000006965 -0.000120024 3 6 0.000438652 -0.000001680 0.000121731 4 6 0.000189542 0.000015419 -0.000010905 5 6 -0.000608928 -0.000459688 -0.000072436 6 6 -0.000540931 0.000444400 -0.000015765 7 1 0.000132477 0.000030994 -0.000022242 8 1 0.000003875 -0.000020276 -0.000000172 9 1 -0.000061029 -0.000024704 0.000003910 10 1 0.000044133 0.000019068 0.000071261 11 1 0.000032398 0.000021141 0.000024840 12 1 0.000017613 -0.000020575 -0.000077778 13 1 -0.000463614 0.000190794 0.000294455 14 1 0.000397699 0.000231680 -0.000337658 15 1 0.000372169 -0.000200243 -0.000313303 16 1 -0.000492342 -0.000228598 0.000323783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608928 RMS 0.000246246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000871 at pt 20 Maximum DWI gradient std dev = 0.409535398 at pt 129 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002328 1.529125 0.623430 2 6 0 1.624332 0.740579 -0.234333 3 6 0 1.642537 -0.737678 -0.220654 4 6 0 0.993088 -1.526312 0.616427 5 6 0 -2.517392 -0.660534 -0.407280 6 6 0 -2.517436 0.655019 -0.402438 7 1 0 0.423500 1.150144 1.443266 8 1 0 1.052283 2.597081 0.532800 9 1 0 2.189481 1.189756 -1.030936 10 1 0 2.259433 -1.186505 -0.978095 11 1 0 1.077178 -2.594006 0.551553 12 1 0 0.353892 -1.147677 1.390251 13 1 0 -1.676769 -1.221523 -0.766656 14 1 0 -3.355188 -1.229357 -0.049195 15 1 0 -3.355265 1.221083 -0.040087 16 1 0 -1.676600 1.218642 -0.757008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320777 0.000000 3 C 2.502148 1.478432 0.000000 4 C 3.055460 2.502210 1.320769 0.000000 5 C 4.271463 4.375717 4.164828 3.757794 0.000000 6 C 3.768979 4.146060 4.390675 4.256768 1.315562 7 H 1.072753 2.103350 2.796168 2.858586 3.918153 8 H 1.072958 2.088620 3.469397 4.124666 4.923250 9 H 2.064324 1.075049 2.161182 3.394434 5.095800 10 H 3.394089 2.161061 1.075045 2.064363 4.839476 11 H 4.124437 3.469359 2.088513 1.072963 4.192685 12 H 2.858977 2.796211 2.103264 1.072726 3.422382 13 H 4.083622 3.876916 3.398532 3.022243 1.072617 14 H 5.200922 5.358221 5.024779 4.408939 1.074097 15 H 4.418571 5.006496 5.370976 5.185303 2.092211 16 H 3.029631 3.376075 3.889928 4.067964 2.088191 6 7 8 9 10 6 C 0.000000 7 H 3.507260 0.000000 8 H 4.170032 1.821522 0.000000 9 H 4.778705 3.040056 2.391455 0.000000 10 H 5.151802 3.833219 4.249181 2.377877 0.000000 11 H 4.938371 3.903987 5.191181 4.249511 2.391361 12 H 3.835097 2.299486 3.904636 3.833422 3.040009 13 H 2.088249 3.862602 4.870118 4.564209 3.942033 14 H 2.092243 4.708285 5.865675 6.128562 5.691103 15 H 1.074097 4.060103 4.652747 5.632671 6.180710 16 H 1.072565 3.042420 3.318208 3.875881 4.618004 11 12 13 14 15 11 H 0.000000 12 H 1.821655 0.000000 13 H 3.347478 2.963323 0.000000 14 H 4.676434 3.979441 1.825349 0.000000 15 H 5.878052 4.627606 3.051487 2.450457 0.000000 16 H 4.881794 3.785906 2.440184 3.051450 1.825349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1021189 1.6668112 1.2983602 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.1751694277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000008 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000006 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721100. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656167771 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423622 0.000009362 0.000100742 2 6 0.000130156 -0.000002608 -0.000101629 3 6 0.000423224 0.000002662 0.000133921 4 6 0.000212565 0.000008599 -0.000023797 5 6 -0.000589697 -0.000009469 -0.000090788 6 6 -0.000559375 -0.000008604 -0.000014785 7 1 0.000084758 0.000001811 0.000043585 8 1 0.000010824 0.000000329 -0.000009516 9 1 -0.000030480 -0.000001710 -0.000038522 10 1 0.000068420 0.000000711 0.000038045 11 1 0.000039821 0.000001390 0.000017180 12 1 -0.000019822 0.000000780 -0.000033351 13 1 -0.000005629 -0.000000220 0.000098056 14 1 -0.000096482 -0.000000302 -0.000121087 15 1 -0.000091576 -0.000000722 -0.000109114 16 1 -0.000000329 -0.000002010 0.000111059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589697 RMS 0.000159203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000169 Magnitude of corrector gradient = 0.0011052838 Magnitude of analytic gradient = 0.0011029938 Magnitude of difference = 0.0000062670 Angle between gradients (degrees)= 0.3027 Pt 70 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000980 at pt 90 Maximum DWI gradient std dev = 0.670234095 at pt 107 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26375 NET REACTION COORDINATE UP TO THIS POINT = 13.22819 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014893 1.529431 0.626991 2 6 0 1.626219 0.740478 -0.238154 3 6 0 1.654872 -0.737576 -0.216074 4 6 0 0.998088 -1.525972 0.615539 5 6 0 -2.533316 -0.660850 -0.410318 6 6 0 -2.532246 0.654686 -0.402763 7 1 0 0.456927 1.150832 1.461792 8 1 0 1.054353 2.597220 0.528743 9 1 0 2.173700 1.189062 -1.047616 10 1 0 2.285694 -1.186246 -0.962247 11 1 0 1.091550 -2.593414 0.558837 12 1 0 0.342776 -1.147249 1.376052 13 1 0 -1.680096 -1.221783 -0.740650 14 1 0 -3.384865 -1.229655 -0.084262 15 1 0 -3.382881 1.220852 -0.070069 16 1 0 -1.677704 1.218043 -0.725522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320849 0.000000 3 C 2.501930 1.478496 0.000000 4 C 3.055471 2.502026 1.320800 0.000000 5 C 4.296875 4.392618 4.193392 3.777781 0.000000 6 C 3.795757 4.162606 4.416469 4.272641 1.315558 7 H 1.073106 2.103676 2.795781 2.859070 3.965922 8 H 1.073025 2.088697 3.469328 4.124489 4.936419 9 H 2.064702 1.075263 2.161615 3.394047 5.097482 10 H 3.393452 2.161361 1.075182 2.064643 4.878885 11 H 4.124121 3.469280 2.088529 1.073026 4.220630 12 H 2.859624 2.795782 2.103400 1.072961 3.420469 13 H 4.086880 3.877459 3.410520 3.017357 1.073196 14 H 5.241785 5.386657 5.065419 4.448348 1.074704 15 H 4.463354 5.034888 5.407006 5.216128 2.092447 16 H 3.029247 3.373649 3.897441 4.060532 2.088460 6 7 8 9 10 6 C 0.000000 7 H 3.557791 0.000000 8 H 4.183878 1.821960 0.000000 9 H 4.779886 3.040707 2.391810 0.000000 10 H 5.187928 3.831748 4.248985 2.379479 0.000000 11 H 4.960517 3.903518 5.190855 4.249572 2.391610 12 H 3.831044 2.302511 3.904526 3.832074 3.040410 13 H 2.088411 3.879035 4.865527 4.556110 3.972134 14 H 2.092640 4.776648 5.892997 6.138069 5.738291 15 H 1.074621 4.134685 4.684230 5.642003 6.222768 16 H 1.073213 3.057042 3.307484 3.864957 4.641677 11 12 13 14 15 11 H 0.000000 12 H 1.822059 0.000000 13 H 3.354409 2.928822 0.000000 14 H 4.723528 4.004325 1.826786 0.000000 15 H 5.913095 4.645395 3.052150 2.450550 0.000000 16 H 4.883191 3.754139 2.439873 3.052350 1.826815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1048083 1.6484588 1.2869982 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.8741315302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000252 0.000003 -0.000004 Rot= 1.000000 0.000059 0.000121 -0.000027 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721045. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656279684 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696407. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-10 7.61D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 4.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429254 -0.000032098 0.000227885 2 6 0.000021816 0.000030241 -0.000217476 3 6 0.000497182 -0.000001102 0.000156909 4 6 0.000098300 0.000029807 0.000001009 5 6 -0.000580986 -0.000363914 -0.000104430 6 6 -0.000474204 0.000339156 -0.000006614 7 1 0.000242782 0.000080188 -0.000114777 8 1 -0.000016299 -0.000052935 0.000012256 9 1 -0.000151594 -0.000066995 0.000059378 10 1 0.000031014 0.000045211 0.000131406 11 1 0.000028790 0.000052171 0.000044798 12 1 0.000044601 -0.000049996 -0.000157427 13 1 -0.000365076 0.000136688 0.000213885 14 1 0.000319926 0.000192224 -0.000270083 15 1 0.000282277 -0.000146826 -0.000233651 16 1 -0.000407785 -0.000191821 0.000256931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580986 RMS 0.000223227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000671 at pt 20 Maximum DWI gradient std dev = 0.353196360 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26305 NET REACTION COORDINATE UP TO THIS POINT = 13.49123 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027982 1.529764 0.631455 2 6 0 1.624183 0.740189 -0.243727 3 6 0 1.667215 -0.737294 -0.210189 4 6 0 1.000761 -1.525385 0.614014 5 6 0 -2.546742 -0.661291 -0.413886 6 6 0 -2.544084 0.654211 -0.402435 7 1 0 0.499251 1.151802 1.485765 8 1 0 1.052705 2.597115 0.523407 9 1 0 2.146882 1.187572 -1.070350 10 1 0 2.316631 -1.185416 -0.940789 11 1 0 1.106607 -2.592285 0.568889 12 1 0 0.324082 -1.146588 1.355874 13 1 0 -1.684694 -1.222424 -0.719602 14 1 0 -3.408683 -1.229853 -0.116621 15 1 0 -3.403759 1.220667 -0.095099 16 1 0 -1.679146 1.217099 -0.696540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320919 0.000000 3 C 2.501306 1.478489 0.000000 4 C 3.055320 2.501439 1.320818 0.000000 5 C 4.321124 4.403375 4.219562 3.793154 0.000000 6 C 3.820364 4.172173 4.439401 4.283659 1.315555 7 H 1.073433 2.103815 2.794473 2.859858 4.021698 8 H 1.073091 2.088842 3.469016 4.123823 4.944871 9 H 2.065229 1.075486 2.162190 3.392759 5.087175 10 H 3.391868 2.161789 1.075328 2.065068 4.919830 11 H 4.123273 3.468949 2.088596 1.073087 4.247534 12 H 2.860615 2.794443 2.103350 1.073191 3.407227 13 H 4.093716 3.876464 3.424930 3.013634 1.073061 14 H 5.278172 5.406196 5.100599 4.479326 1.074510 15 H 4.501528 5.053034 5.437061 5.238649 2.092335 16 H 3.031480 3.368154 3.905677 4.052243 2.088293 6 7 8 9 10 6 C 0.000000 7 H 3.615907 0.000000 8 H 4.191533 1.822464 0.000000 9 H 4.768202 3.041330 2.392508 0.000000 10 H 5.224998 3.828005 4.248402 2.382577 0.000000 11 H 4.981040 3.902272 5.189880 4.249305 2.392188 12 H 3.815875 2.308712 3.903743 3.828507 3.040793 13 H 2.088279 3.907711 4.860793 4.540054 4.007605 14 H 2.092586 4.848904 5.912639 6.133339 5.784501 15 H 1.074415 4.211575 4.705022 5.635763 6.263169 16 H 1.073061 3.084174 3.294802 3.844359 4.668829 11 12 13 14 15 11 H 0.000000 12 H 1.822562 0.000000 13 H 3.365723 2.889383 0.000000 14 H 4.765920 4.013566 1.826411 0.000000 15 H 5.943306 4.648227 3.051865 2.450619 0.000000 16 H 4.886014 3.716496 2.439639 3.052078 1.826482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1072734 1.6335667 1.2778719 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.6402373140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000194 0.000004 0.000008 Rot= 1.000000 0.000080 0.000092 -0.000036 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656402145 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696343. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 9.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-10 7.45D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 4.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475296 -0.000072104 0.000347242 2 6 -0.000107294 0.000061352 -0.000338816 3 6 0.000598005 -0.000001743 0.000202471 4 6 -0.000024684 0.000054779 0.000014624 5 6 -0.000562356 -0.000248648 -0.000147536 6 6 -0.000417233 0.000209459 0.000014741 7 1 0.000388422 0.000151956 -0.000263275 8 1 -0.000042024 -0.000102841 0.000034096 9 1 -0.000270951 -0.000130342 0.000152782 10 1 0.000001032 0.000088976 0.000224636 11 1 0.000018841 0.000101034 0.000072346 12 1 0.000103755 -0.000098862 -0.000280888 13 1 -0.000244055 0.000077319 0.000137557 14 1 0.000208221 0.000139882 -0.000205899 15 1 0.000166616 -0.000087286 -0.000157419 16 1 -0.000291592 -0.000142933 0.000193338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598005 RMS 0.000225421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000730 at pt 17 Maximum DWI gradient std dev = 0.277139880 at pt 89 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26317 NET REACTION COORDINATE UP TO THIS POINT = 13.75441 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041191 1.530081 0.636312 2 6 0 1.619096 0.739647 -0.250370 3 6 0 1.679456 -0.736763 -0.203151 4 6 0 1.001399 -1.524544 0.611840 5 6 0 -2.557949 -0.661836 -0.417914 6 6 0 -2.553258 0.653608 -0.401531 7 1 0 0.547863 1.153063 1.512292 8 1 0 1.047885 2.596614 0.517495 9 1 0 2.111800 1.185024 -1.096548 10 1 0 2.350940 -1.183721 -0.914503 11 1 0 1.121479 -2.590508 0.581137 12 1 0 0.299711 -1.145775 1.330433 13 1 0 -1.690238 -1.223408 -0.705914 14 1 0 -3.427487 -1.229955 -0.143437 15 1 0 -3.418799 1.220516 -0.112636 16 1 0 -1.680675 1.215864 -0.672844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320971 0.000000 3 C 2.500132 1.478398 0.000000 4 C 3.054982 2.500303 1.320822 0.000000 5 C 4.343927 4.409074 4.243506 3.804421 0.000000 6 C 3.842575 4.175978 4.459636 4.290321 1.315555 7 H 1.073711 2.103671 2.791898 2.861134 4.082355 8 H 1.073152 2.089073 3.468374 4.122499 4.949194 9 H 2.065931 1.075703 2.162949 3.390183 5.067346 10 H 3.388981 2.162409 1.075493 2.065708 4.961468 11 H 4.121740 3.468279 2.088735 1.073146 4.272712 12 H 2.862132 2.791868 2.103061 1.073409 3.384839 13 H 4.104141 3.874635 3.441574 3.011987 1.072954 14 H 5.309886 5.418373 5.131050 4.502472 1.074333 15 H 4.533019 5.062667 5.461807 5.253415 2.092249 16 H 3.036639 3.360619 3.914569 4.043980 2.088147 6 7 8 9 10 6 C 0.000000 7 H 3.678196 0.000000 8 H 4.193818 1.823042 0.000000 9 H 4.746390 3.041869 2.393665 0.000000 10 H 5.262136 3.821124 4.247294 2.387736 0.000000 11 H 4.999361 3.900052 5.188034 4.248530 2.393234 12 H 3.791690 2.319334 3.902064 3.821849 3.041171 13 H 2.088215 3.946790 4.856605 4.517591 4.046752 14 H 2.092534 4.921750 5.925235 6.117536 5.829829 15 H 1.074247 4.287114 4.716140 5.617550 6.301844 16 H 1.072913 3.121722 3.281527 3.816195 4.697908 11 12 13 14 15 11 H 0.000000 12 H 1.823184 0.000000 13 H 3.381007 2.848269 0.000000 14 H 4.803041 4.008913 1.826050 0.000000 15 H 5.968194 4.637790 3.051666 2.450679 0.000000 16 H 4.890093 3.675921 2.439515 3.051828 1.826179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1101485 1.6216388 1.2706771 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.4586808063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000150 0.000004 0.000018 Rot= 1.000000 0.000093 0.000062 -0.000042 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656544424 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696322. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 9.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-10 7.25D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-12 4.11D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540851 -0.000103957 0.000444312 2 6 -0.000231677 0.000081484 -0.000448375 3 6 0.000700909 -0.000001181 0.000257948 4 6 -0.000138935 0.000084048 0.000015877 5 6 -0.000552404 -0.000151751 -0.000198914 6 6 -0.000375469 0.000094300 0.000045782 7 1 0.000502837 0.000211676 -0.000392912 8 1 -0.000061685 -0.000145907 0.000055369 9 1 -0.000370819 -0.000185723 0.000235358 10 1 -0.000030248 0.000131580 0.000313458 11 1 0.000006854 0.000144990 0.000096830 12 1 0.000165396 -0.000144091 -0.000392432 13 1 -0.000144043 0.000031733 0.000079106 14 1 0.000103103 0.000091180 -0.000157639 15 1 0.000068736 -0.000041141 -0.000098677 16 1 -0.000183407 -0.000097239 0.000144909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700909 RMS 0.000253103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001033 at pt 17 Maximum DWI gradient std dev = 0.264679164 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26392 NET REACTION COORDINATE UP TO THIS POINT = 14.01833 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054345 1.530383 0.641126 2 6 0 1.612098 0.738827 -0.257408 3 6 0 1.691367 -0.735958 -0.195381 4 6 0 1.000802 -1.523498 0.609242 5 6 0 -2.567648 -0.662458 -0.422338 6 6 0 -2.560521 0.652894 -0.400145 7 1 0 0.599936 1.154674 1.538671 8 1 0 1.041123 2.595670 0.511795 9 1 0 2.071788 1.181294 -1.123666 10 1 0 2.386376 -1.181010 -0.885218 11 1 0 1.135492 -2.588096 0.594754 12 1 0 0.272979 -1.144949 1.301696 13 1 0 -1.696460 -1.224671 -0.698163 14 1 0 -3.442929 -1.229936 -0.165821 15 1 0 -3.429735 1.220399 -0.124097 16 1 0 -1.682134 1.214357 -0.653393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320990 0.000000 3 C 2.498369 1.478216 0.000000 4 C 3.054516 2.498575 1.320801 0.000000 5 C 4.365585 4.411471 4.265691 3.813055 0.000000 6 C 3.862834 4.175944 4.477655 4.294015 1.315558 7 H 1.073886 2.103165 2.787947 2.863064 4.145011 8 H 1.073191 2.089391 3.467371 4.120517 4.950881 9 H 2.066772 1.075869 2.163860 3.386130 5.041394 10 H 3.384625 2.163198 1.075632 2.066524 5.002551 11 H 4.119539 3.467239 2.088953 1.073183 4.296022 12 H 2.864313 2.787949 2.102460 1.073555 3.357715 13 H 4.117152 3.872486 3.459624 3.012280 1.072908 14 H 5.338164 5.425654 5.158089 4.520360 1.074220 15 H 4.559454 5.066534 5.482527 5.262738 2.092197 16 H 3.043677 3.351851 3.923521 4.035869 2.088050 6 7 8 9 10 6 C 0.000000 7 H 3.741561 0.000000 8 H 4.192595 1.823620 0.000000 9 H 4.718154 3.042219 2.395300 0.000000 10 H 5.298140 3.810778 4.245546 2.395058 0.000000 11 H 5.015412 3.896938 5.185289 4.247107 2.394769 12 H 3.762608 2.334807 3.899515 3.811759 3.041438 13 H 2.088221 3.992261 4.853180 4.491037 4.087352 14 H 2.092510 4.993638 5.933055 6.094555 5.873732 15 H 1.074149 4.359743 4.720624 5.591728 6.338234 16 H 1.072818 3.164894 3.268305 3.783409 4.726976 11 12 13 14 15 11 H 0.000000 12 H 1.823834 0.000000 13 H 3.398605 2.807932 0.000000 14 H 4.835806 3.996098 1.825807 0.000000 15 H 5.988545 4.619290 3.051583 2.450725 0.000000 16 H 4.894439 3.634716 2.439480 3.051670 1.826006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1139175 1.6117633 1.2648183 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.3173325131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000123 0.000004 0.000026 Rot= 1.000000 0.000097 0.000039 -0.000044 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720927. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656708760 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696251. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 9.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 7.03D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 4.00D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615125 -0.000119716 0.000494487 2 6 -0.000335714 0.000087255 -0.000520186 3 6 0.000770855 0.000003831 0.000312700 4 6 -0.000212268 0.000108132 0.000003339 5 6 -0.000551280 -0.000096037 -0.000252517 6 6 -0.000344782 0.000018834 0.000081057 7 1 0.000557687 0.000244542 -0.000470801 8 1 -0.000069801 -0.000169036 0.000070390 9 1 -0.000428545 -0.000219676 0.000287148 10 1 -0.000051114 0.000159079 0.000369054 11 1 -0.000003175 0.000170067 0.000111125 12 1 0.000205732 -0.000169740 -0.000452633 13 1 -0.000090081 0.000007257 0.000041796 14 1 0.000037731 0.000060625 -0.000130480 15 1 0.000015359 -0.000016608 -0.000061370 16 1 -0.000115730 -0.000068809 0.000116891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770855 RMS 0.000280415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001268 at pt 15 Maximum DWI gradient std dev = 0.241534741 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 14.28269 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067590 1.530750 0.645686 2 6 0 1.604036 0.737746 -0.264458 3 6 0 1.702888 -0.734893 -0.187181 4 6 0 0.999715 -1.522309 0.606488 5 6 0 -2.576678 -0.663156 -0.427261 6 6 0 -2.566661 0.652052 -0.398302 7 1 0 0.653860 1.156788 1.563521 8 1 0 1.033628 2.594385 0.506723 9 1 0 2.029065 1.176378 -1.150311 10 1 0 2.421491 -1.177298 -0.854348 11 1 0 1.148507 -2.585144 0.609159 12 1 0 0.246291 -1.144232 1.271389 13 1 0 -1.703391 -1.226204 -0.694598 14 1 0 -3.456702 -1.229779 -0.185780 15 1 0 -3.438163 1.220307 -0.131356 16 1 0 -1.683473 1.212534 -0.636358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320981 0.000000 3 C 2.496079 1.477975 0.000000 4 C 3.054066 2.496317 1.320753 0.000000 5 C 4.386927 4.412188 4.286895 3.820650 0.000000 6 C 3.881985 4.173724 4.494134 4.296102 1.315565 7 H 1.073985 2.102365 2.782782 2.865850 4.208537 8 H 1.073211 2.089783 3.466050 4.118043 4.951587 9 H 2.067756 1.076003 2.164940 3.380653 5.011941 10 H 3.378857 2.164162 1.075743 2.067491 5.042662 11 H 4.116852 3.465878 2.089240 1.073202 4.318010 12 H 2.867328 2.782829 2.101586 1.073632 3.329565 13 H 4.132250 3.870554 3.478735 3.014513 1.072903 14 H 5.364800 5.430323 5.183270 4.535738 1.074159 15 H 4.582792 5.066987 5.500576 5.268883 2.092164 16 H 3.051761 3.342371 3.932133 4.027845 2.088002 6 7 8 9 10 6 C 0.000000 7 H 3.804637 0.000000 8 H 4.189727 1.824207 0.000000 9 H 4.686271 3.042443 2.397374 0.000000 10 H 5.332557 3.797179 4.243144 2.404450 0.000000 11 H 5.029602 3.893269 5.181815 4.245016 2.396742 12 H 3.731917 2.355026 3.896392 3.798440 3.041603 13 H 2.088270 4.041582 4.850912 4.462208 4.128264 14 H 2.092517 5.064828 5.938591 6.067417 5.916324 15 H 1.074100 4.429593 4.721457 5.561545 6.372345 16 H 1.072769 3.210249 3.255577 3.748119 4.754949 11 12 13 14 15 11 H 0.000000 12 H 1.824492 0.000000 13 H 3.417576 2.770033 0.000000 14 H 4.865891 3.980303 1.825653 0.000000 15 H 6.005612 4.597167 3.051572 2.450761 0.000000 16 H 4.898345 3.594139 2.439514 3.051599 1.825932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1185860 1.6029736 1.2596626 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.1996336553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000108 0.000004 0.000033 Rot= 1.000000 0.000093 0.000023 -0.000043 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720928. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656888120 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696257. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 9.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 6.85D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-12 3.89D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676835 -0.000122390 0.000498011 2 6 -0.000401082 0.000087819 -0.000544719 3 6 0.000790924 0.000011818 0.000347222 4 6 -0.000236105 0.000121233 -0.000007560 5 6 -0.000558460 -0.000069082 -0.000304166 6 6 -0.000319015 -0.000027717 0.000115912 7 1 0.000562445 0.000257765 -0.000513448 8 1 -0.000067053 -0.000175052 0.000080406 9 1 -0.000448025 -0.000236870 0.000321453 10 1 -0.000066125 0.000171560 0.000388212 11 1 -0.000011398 0.000178401 0.000114621 12 1 0.000227897 -0.000177750 -0.000461323 13 1 -0.000068017 -0.000004136 0.000017390 14 1 0.000005935 0.000046504 -0.000117353 15 1 -0.000006455 -0.000005835 -0.000037249 16 1 -0.000082302 -0.000056266 0.000102592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790924 RMS 0.000293871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 13 Maximum DWI gradient std dev = 0.237271698 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 14.54721 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081204 1.531328 0.649885 2 6 0 1.595461 0.736440 -0.271310 3 6 0 1.714006 -0.733598 -0.178740 4 6 0 0.998703 -1.521045 0.603854 5 6 0 -2.585791 -0.663959 -0.432935 6 6 0 -2.572278 0.651027 -0.395929 7 1 0 0.708819 1.159660 1.586233 8 1 0 1.026452 2.592956 0.502403 9 1 0 1.984973 1.170304 -1.175788 10 1 0 2.455392 -1.172681 -0.822922 11 1 0 1.160640 -2.581777 0.623979 12 1 0 0.221196 -1.143733 1.240924 13 1 0 -1.711328 -1.228069 -0.694173 14 1 0 -3.470138 -1.229450 -0.205125 15 1 0 -3.445134 1.220231 -0.135626 16 1 0 -1.684715 1.210270 -0.620135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320949 0.000000 3 C 2.493381 1.477713 0.000000 4 C 3.053835 2.493647 1.320676 0.000000 5 C 4.408927 4.412495 4.307867 3.828593 0.000000 6 C 3.900845 4.170476 4.509610 4.297600 1.315576 7 H 1.074037 2.101360 2.776680 2.869717 4.272830 8 H 1.073221 2.090228 3.464484 4.115346 4.952843 9 H 2.068868 1.076121 2.166188 3.373902 4.980786 10 H 3.371827 2.165295 1.075833 2.068572 5.081773 11 H 4.113954 3.464272 2.089578 1.073211 4.339451 12 H 2.871392 2.776780 2.100509 1.073657 3.303204 13 H 4.149578 3.869491 3.499012 3.019102 1.072917 14 H 5.391442 5.434096 5.207870 4.550825 1.074126 15 H 4.604514 5.065577 5.516887 5.273435 2.092137 16 H 3.060448 3.332529 3.940147 4.019822 2.087993 6 7 8 9 10 6 C 0.000000 7 H 3.866946 0.000000 8 H 4.186758 1.824806 0.000000 9 H 4.652565 3.042604 2.399797 0.000000 10 H 5.365230 3.780788 4.240092 2.415655 0.000000 11 H 5.042411 3.889528 5.177901 4.242263 2.399054 12 H 3.701884 2.379629 3.893160 3.782350 3.041699 13 H 2.088345 4.093728 4.850511 4.432469 4.169077 14 H 2.092547 5.136194 5.943963 6.038148 5.957919 15 H 1.074072 4.497088 4.720862 5.529059 6.404266 16 H 1.072748 3.255707 3.243816 3.711732 4.781221 11 12 13 14 15 11 H 0.000000 12 H 1.825143 0.000000 13 H 3.437768 2.736121 0.000000 14 H 4.894926 3.965394 1.825536 0.000000 15 H 6.020417 4.574406 3.051595 2.450794 0.000000 16 H 4.901376 3.554907 2.439608 3.051590 1.825903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1238399 1.5944876 1.2546910 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.0901257566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000101 0.000003 0.000037 Rot= 1.000000 0.000085 0.000012 -0.000039 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657070187 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696278. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 9.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 6.84D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-12 3.87D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000707728 -0.000114665 0.000460574 2 6 -0.000412527 0.000092186 -0.000519712 3 6 0.000753602 0.000018734 0.000345402 4 6 -0.000213182 0.000120561 -0.000001995 5 6 -0.000569957 -0.000053050 -0.000351048 6 6 -0.000294491 -0.000062591 0.000148185 7 1 0.000529255 0.000259065 -0.000537425 8 1 -0.000055198 -0.000168490 0.000086699 9 1 -0.000435391 -0.000242422 0.000350670 10 1 -0.000081015 0.000171624 0.000374647 11 1 -0.000018382 0.000174477 0.000108349 12 1 0.000238730 -0.000173349 -0.000428367 13 1 -0.000060170 -0.000009898 -0.000000363 14 1 -0.000007182 0.000042570 -0.000111236 15 1 -0.000013847 -0.000001048 -0.000019642 16 1 -0.000067974 -0.000053704 0.000095260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753602 RMS 0.000290719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001358 at pt 11 Maximum DWI gradient std dev = 0.237333041 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 14.81175 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095504 1.532328 0.653633 2 6 0 1.586851 0.734968 -0.277795 3 6 0 1.724642 -0.732124 -0.170245 4 6 0 0.998256 -1.519768 0.601691 5 6 0 -2.595710 -0.664920 -0.439762 6 6 0 -2.577837 0.649715 -0.392842 7 1 0 0.764185 1.163639 1.606460 8 1 0 1.020666 2.591679 0.498783 9 1 0 1.940669 1.163143 -1.199604 10 1 0 2.487216 -1.167350 -0.792028 11 1 0 1.172092 -2.578151 0.638902 12 1 0 0.198958 -1.143534 1.211824 13 1 0 -1.720757 -1.230391 -0.696480 14 1 0 -3.484403 -1.228881 -0.225551 15 1 0 -3.451337 1.220147 -0.137508 16 1 0 -1.685890 1.207335 -0.603268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320894 0.000000 3 C 2.490448 1.477468 0.000000 4 C 3.054086 2.490737 1.320570 0.000000 5 C 4.432660 4.413585 4.329272 3.838227 0.000000 6 C 3.920147 4.167148 4.524417 4.299325 1.315593 7 H 1.074050 2.100228 2.770032 2.874896 4.338150 8 H 1.073222 2.090697 3.462780 4.112796 4.956257 9 H 2.070045 1.076222 2.167553 3.366128 4.949537 10 H 3.363786 2.166543 1.075897 2.069698 5.119830 11 H 4.111218 3.462530 2.089939 1.073209 4.361227 12 H 2.876735 2.770195 2.099306 1.073635 3.281307 13 H 4.169741 3.870168 3.520790 3.026883 1.072942 14 H 5.419667 5.438479 5.232970 4.567623 1.074111 15 H 4.625702 5.063439 5.532015 5.277540 2.092111 16 H 3.069458 3.322633 3.947244 4.011690 2.088024 6 7 8 9 10 6 C 0.000000 7 H 3.928159 0.000000 8 H 4.185146 1.825384 0.000000 9 H 4.618590 3.042714 2.402423 0.000000 10 H 5.395909 3.762326 4.236421 2.428175 0.000000 11 H 5.054263 3.886329 5.173945 4.238880 2.401556 12 H 3.674409 2.407959 3.890430 3.764213 3.041729 13 H 2.088439 4.148475 4.853068 4.403201 4.209529 14 H 2.092600 5.208735 5.951218 6.008492 5.998743 15 H 1.074053 4.562372 4.720675 5.495910 6.433890 16 H 1.072748 3.299647 3.233631 3.675527 4.805160 11 12 13 14 15 11 H 0.000000 12 H 1.825748 0.000000 13 H 3.459520 2.708223 0.000000 14 H 4.924505 3.954805 1.825438 0.000000 15 H 6.033736 4.553277 3.051637 2.450833 0.000000 16 H 4.903156 3.517640 2.439756 3.051634 1.825897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1291026 1.5856329 1.2494500 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.9738009833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000097 0.000001 0.000036 Rot= 1.000000 0.000070 0.000002 -0.000033 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657241300 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696278. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 6.81D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 3.85D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698186 -0.000098857 0.000388204 2 6 -0.000365000 0.000105058 -0.000448088 3 6 0.000658803 0.000022112 0.000301371 4 6 -0.000151709 0.000106055 0.000025818 5 6 -0.000580097 -0.000036528 -0.000389128 6 6 -0.000268218 -0.000096939 0.000176347 7 1 0.000465154 0.000249902 -0.000543794 8 1 -0.000036399 -0.000150464 0.000088058 9 1 -0.000393465 -0.000236426 0.000374695 10 1 -0.000093198 0.000158567 0.000329612 11 1 -0.000022817 0.000159477 0.000093497 12 1 0.000235334 -0.000157480 -0.000359985 13 1 -0.000057587 -0.000013164 -0.000013311 14 1 -0.000008150 0.000046297 -0.000109052 15 1 -0.000015208 0.000001140 -0.000006306 16 1 -0.000065630 -0.000058751 0.000092061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698186 RMS 0.000271321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001243 at pt 13 Maximum DWI gradient std dev = 0.244909130 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 15.07621 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110793 1.534025 0.656800 2 6 0 1.578836 0.733433 -0.283705 3 6 0 1.734554 -0.730560 -0.162023 4 6 0 0.998877 -1.518507 0.600516 5 6 0 -2.607214 -0.666120 -0.448323 6 6 0 -2.583752 0.647942 -0.388712 7 1 0 0.818924 1.169128 1.623835 8 1 0 1.017597 2.590971 0.495696 9 1 0 1.897858 1.155108 -1.221148 10 1 0 2.515667 -1.161716 -0.763326 11 1 0 1.183033 -2.574450 0.653564 12 1 0 0.181009 -1.143591 1.186234 13 1 0 -1.732310 -1.233359 -0.701442 14 1 0 -3.500711 -1.227965 -0.249032 15 1 0 -3.457306 1.219999 -0.137284 16 1 0 -1.686976 1.203350 -0.584062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320818 0.000000 3 C 2.487548 1.477271 0.000000 4 C 3.055101 2.487857 1.320434 0.000000 5 C 4.459317 4.416883 4.351675 3.851041 0.000000 6 C 3.940546 4.164790 4.538659 4.302011 1.315622 7 H 1.074008 2.099048 2.763419 2.881484 4.404588 8 H 1.073208 2.091149 3.461097 4.110858 4.963775 9 H 2.071168 1.076283 2.168907 3.357803 4.920346 10 H 3.355212 2.167782 1.075918 2.070753 5.156429 11 H 4.109112 3.460812 2.090284 1.073193 4.384274 12 H 2.883474 2.763667 2.098069 1.073562 3.267100 13 H 4.193622 3.873817 3.544422 3.039043 1.072980 14 H 5.451155 5.445189 5.259561 4.588293 1.074116 15 H 4.647226 5.061710 5.546233 5.282171 2.092091 16 H 3.078408 3.313090 3.952847 4.003191 2.088104 6 7 8 9 10 6 C 0.000000 7 H 3.987504 0.000000 8 H 4.186556 1.825872 0.000000 9 H 4.586392 3.042732 2.405019 0.000000 10 H 5.423954 3.743035 4.232259 2.441099 0.000000 11 H 5.065454 3.884376 5.170481 4.234988 2.404019 12 H 3.651568 2.438667 3.888917 3.745273 3.041668 13 H 2.088551 4.205669 4.860106 4.376413 4.249032 14 H 2.092690 5.283270 5.962718 5.980685 6.038683 15 H 1.074040 4.624962 4.722815 5.464133 6.460720 16 H 1.072775 3.339988 3.225847 3.641324 4.825753 11 12 13 14 15 11 H 0.000000 12 H 1.826239 0.000000 13 H 3.483359 2.689269 0.000000 14 H 4.956325 3.952489 1.825362 0.000000 15 H 6.046158 4.536033 3.051696 2.450898 0.000000 16 H 4.903106 3.483023 2.439956 3.051749 1.825912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1335313 1.5757499 1.2434974 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.8345645921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000094 -0.000001 0.000030 Rot= 1.000000 0.000047 -0.000006 -0.000022 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720937. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657390136 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696266. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 7.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.00D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 6.72D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 3.80D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648724 -0.000079032 0.000288140 2 6 -0.000268884 0.000124275 -0.000339281 3 6 0.000516533 0.000023041 0.000223672 4 6 -0.000066597 0.000082540 0.000070260 5 6 -0.000582194 -0.000010265 -0.000411626 6 6 -0.000236196 -0.000139661 0.000197837 7 1 0.000376379 0.000225717 -0.000517911 8 1 -0.000014309 -0.000119672 0.000081122 9 1 -0.000324691 -0.000214465 0.000379153 10 1 -0.000091194 0.000129159 0.000253812 11 1 -0.000021816 0.000132253 0.000072316 12 1 0.000205692 -0.000127098 -0.000261554 13 1 -0.000056316 -0.000015032 -0.000021037 14 1 0.000004328 0.000059395 -0.000110108 15 1 -0.000013785 0.000001973 0.000002615 16 1 -0.000075675 -0.000073129 0.000092589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648724 RMS 0.000238285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001002 at pt 13 Maximum DWI gradient std dev = 0.258169629 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26420 NET REACTION COORDINATE UP TO THIS POINT = 15.34041 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127155 1.536661 0.659206 2 6 0 1.572407 0.732025 -0.288749 3 6 0 1.743227 -0.729068 -0.154693 4 6 0 1.000997 -1.517163 0.601049 5 6 0 -2.620968 -0.667662 -0.459245 6 6 0 -2.590347 0.645446 -0.383097 7 1 0 0.870840 1.176317 1.637819 8 1 0 1.018830 2.591331 0.492939 9 1 0 1.859545 1.146773 -1.239475 10 1 0 2.538662 -1.156616 -0.739504 11 1 0 1.193334 -2.570857 0.667435 12 1 0 0.169098 -1.143486 1.167253 13 1 0 -1.746471 -1.237190 -0.708846 14 1 0 -3.520168 -1.226549 -0.277898 15 1 0 -3.463516 1.219656 -0.135299 16 1 0 -1.687864 1.197782 -0.560422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320723 0.000000 3 C 2.485057 1.477140 0.000000 4 C 3.056983 2.485377 1.320283 0.000000 5 C 4.489810 4.424092 4.375240 3.868398 0.000000 6 C 3.962384 4.164724 4.552068 4.306179 1.315670 7 H 1.073884 2.097916 2.757653 2.889060 4.471091 8 H 1.073177 2.091532 3.459658 4.109955 4.977531 9 H 2.072052 1.076264 2.170037 3.349805 4.896522 10 H 3.347011 2.168823 1.075879 2.071592 5.190318 11 H 4.108059 3.459337 2.090565 1.073159 4.409133 12 H 2.891223 2.758035 2.096942 1.073441 3.264410 13 H 4.221794 3.881913 3.569772 3.056598 1.073036 14 H 5.487359 5.456231 5.288289 4.614969 1.074152 15 H 4.669688 5.061803 5.559503 5.288124 2.092079 16 H 3.086529 3.304558 3.955977 3.993735 2.088253 6 7 8 9 10 6 C 0.000000 7 H 4.042987 0.000000 8 H 4.192860 1.826175 0.000000 9 H 4.559195 3.042569 2.407241 0.000000 10 H 5.448044 3.725033 4.227992 2.452910 0.000000 11 H 5.075871 3.884193 5.168083 4.230947 2.406130 12 H 3.635712 2.468878 3.889165 3.727631 3.041501 13 H 2.088674 4.264056 4.873270 4.355250 4.286000 14 H 2.092844 5.359542 5.981045 5.958070 6.076791 15 H 1.074031 4.683211 4.729440 5.436864 6.483661 16 H 1.072845 3.373380 3.221450 3.612177 4.841361 11 12 13 14 15 11 H 0.000000 12 H 1.826545 0.000000 13 H 3.509312 2.682897 0.000000 14 H 4.991785 3.963085 1.825330 0.000000 15 H 6.057938 4.525148 3.051768 2.451012 0.000000 16 H 4.900161 3.451768 2.440196 3.051973 1.825965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1361812 1.5642958 1.2364948 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.6580746326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000092 -0.000006 0.000018 Rot= 1.000000 0.000012 -0.000012 -0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720938. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657511633 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696268. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 7.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 6.48D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 3.68D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571931 -0.000057820 0.000172737 2 6 -0.000154362 0.000136783 -0.000212854 3 6 0.000350716 0.000024957 0.000139413 4 6 0.000018808 0.000061374 0.000113215 5 6 -0.000570388 0.000033801 -0.000409629 6 6 -0.000193083 -0.000198114 0.000208245 7 1 0.000273759 0.000179158 -0.000433869 8 1 0.000005595 -0.000076285 0.000062155 9 1 -0.000235652 -0.000170198 0.000336297 10 1 -0.000061851 0.000082455 0.000155212 11 1 -0.000012950 0.000092568 0.000049187 12 1 0.000139584 -0.000080053 -0.000146309 13 1 -0.000055157 -0.000016249 -0.000022644 14 1 0.000038242 0.000087398 -0.000114464 15 1 -0.000010261 0.000002346 0.000006220 16 1 -0.000104934 -0.000102121 0.000097088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571931 RMS 0.000197648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000656 at pt 15 Maximum DWI gradient std dev = 0.262678525 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26369 NET REACTION COORDINATE UP TO THIS POINT = 15.60410 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144111 1.540179 0.660732 2 6 0 1.568656 0.730995 -0.292693 3 6 0 1.749970 -0.727854 -0.149066 4 6 0 1.004534 -1.515422 0.603837 5 6 0 -2.636822 -0.669595 -0.472627 6 6 0 -2.597605 0.641980 -0.375745 7 1 0 0.916663 1.184690 1.648002 8 1 0 1.025372 2.593039 0.490417 9 1 0 1.829496 1.139164 -1.253665 10 1 0 2.554012 -1.153244 -0.723463 11 1 0 1.202225 -2.567423 0.679901 12 1 0 0.164291 -1.142245 1.157697 13 1 0 -1.762791 -1.241946 -0.717676 14 1 0 -3.542798 -1.224484 -0.313644 15 1 0 -3.470236 1.218906 -0.132406 16 1 0 -1.688372 1.190180 -0.530765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320620 0.000000 3 C 2.483307 1.477073 0.000000 4 C 3.059317 2.483623 1.320151 0.000000 5 C 4.523611 4.436222 4.399093 3.890201 0.000000 6 C 3.985158 4.168039 4.563906 4.311539 1.315733 7 H 1.073689 2.096957 2.753484 2.896309 4.534610 8 H 1.073135 2.091800 3.458658 4.110079 4.998390 9 H 2.072554 1.076154 2.170765 3.343307 4.881559 10 H 3.340411 2.169527 1.075813 2.072144 5.219348 11 H 4.108058 3.458290 2.090747 1.073115 4.434902 12 H 2.898693 2.754069 2.096122 1.073327 3.275299 13 H 4.253270 3.895079 3.595427 3.078843 1.073109 14 H 5.528100 5.472778 5.318564 4.648080 1.074230 15 H 4.693024 5.064995 5.571418 5.295485 2.092072 16 H 3.092753 3.297841 3.955596 3.982379 2.088469 6 7 8 9 10 6 C 0.000000 7 H 4.091475 0.000000 8 H 4.205096 1.826272 0.000000 9 H 4.540612 3.042204 2.408774 0.000000 10 H 5.466526 3.710888 4.224321 2.461945 0.000000 11 H 5.084621 3.885501 5.166968 4.227403 2.407626 12 H 3.628082 2.494211 3.890896 3.713812 3.041324 13 H 2.088782 4.320239 4.892898 4.342981 4.317718 14 H 2.093068 5.434976 6.007343 5.944074 6.110984 15 H 1.074030 4.734544 4.742008 5.417632 6.501385 16 H 1.072968 3.396066 3.221061 3.591738 4.850422 11 12 13 14 15 11 H 0.000000 12 H 1.826672 0.000000 13 H 3.535737 2.690838 0.000000 14 H 5.030494 3.989251 1.825370 0.000000 15 H 6.068609 4.522077 3.051835 2.451176 0.000000 16 H 4.892939 3.423955 2.440432 3.052317 1.826076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1366958 1.5513592 1.2285694 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.4440480355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000090 -0.000012 0.000007 Rot= 1.000000 -0.000032 -0.000011 0.000015 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720925. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657609011 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696255. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 7.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 6.30D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 3.54D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489734 -0.000031989 0.000068926 2 6 -0.000060794 0.000126063 -0.000103058 3 6 0.000200094 0.000025341 0.000081135 4 6 0.000075143 0.000056520 0.000134887 5 6 -0.000543662 0.000088656 -0.000379787 6 6 -0.000137138 -0.000264241 0.000204004 7 1 0.000178135 0.000116031 -0.000293817 8 1 0.000018566 -0.000031726 0.000034704 9 1 -0.000144968 -0.000109049 0.000237495 10 1 -0.000017848 0.000032617 0.000063983 11 1 -0.000000513 0.000050048 0.000030524 12 1 0.000061160 -0.000029251 -0.000048111 13 1 -0.000055800 -0.000017934 -0.000019022 14 1 0.000100145 0.000132644 -0.000120145 15 1 -0.000003241 0.000003585 0.000004967 16 1 -0.000159012 -0.000147315 0.000103315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543662 RMS 0.000162712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 17 Maximum DWI gradient std dev = 0.241704565 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26340 NET REACTION COORDINATE UP TO THIS POINT = 15.86750 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160945 1.544182 0.661517 2 6 0 1.567761 0.730472 -0.295668 3 6 0 1.754512 -0.727004 -0.145415 4 6 0 1.008612 -1.512936 0.608591 5 6 0 -2.653539 -0.671851 -0.487689 6 6 0 -2.605082 0.637482 -0.366912 7 1 0 0.954951 1.193220 1.654914 8 1 0 1.036527 2.595863 0.488169 9 1 0 1.808857 1.133053 -1.263989 10 1 0 2.561671 -1.152256 -0.715477 11 1 0 1.208731 -2.563983 0.690804 12 1 0 0.165271 -1.138949 1.157107 13 1 0 -1.779801 -1.247430 -0.726493 14 1 0 -3.566948 -1.221705 -0.355333 15 1 0 -3.477282 1.217570 -0.129598 16 1 0 -1.688479 1.180500 -0.495554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320540 0.000000 3 C 2.482286 1.477053 0.000000 4 C 3.061368 2.482581 1.320069 0.000000 5 C 4.558703 4.452276 4.421664 3.914154 0.000000 6 C 4.007833 4.174487 4.573504 4.316791 1.315784 7 H 1.073520 2.096293 2.750953 2.901888 4.592433 8 H 1.073109 2.091959 3.458088 4.110658 5.024624 9 H 2.072773 1.076032 2.171169 3.338893 4.875787 10 H 3.336004 2.169968 1.075786 2.072496 5.242242 11 H 4.108547 3.457667 2.090845 1.073083 4.459388 12 H 2.904508 2.751775 2.095698 1.073294 3.296851 13 H 4.285751 3.912017 3.619374 3.102932 1.073191 14 H 5.571094 5.493614 5.348527 4.685052 1.074324 15 H 4.716533 5.071223 5.581513 5.303190 2.092054 16 H 3.096820 3.293263 3.951627 3.968379 2.088686 6 7 8 9 10 6 C 0.000000 7 H 4.131641 0.000000 8 H 4.222290 1.826296 0.000000 9 H 4.531356 3.041837 2.409639 0.000000 10 H 5.479051 3.701563 4.221756 2.467840 0.000000 11 H 5.090511 3.887222 5.166694 4.224860 2.408536 12 H 3.626734 2.512055 3.892992 3.704737 3.041296 13 H 2.088847 4.371126 4.917114 4.339824 4.342529 14 H 2.093298 5.506408 6.039644 5.938840 6.139585 15 H 1.074036 4.778050 4.759811 5.407148 6.513700 16 H 1.073116 3.407697 3.224379 3.581075 4.853236 11 12 13 14 15 11 H 0.000000 12 H 1.826737 0.000000 13 H 3.559967 2.709801 0.000000 14 H 5.069835 4.027876 1.825463 0.000000 15 H 6.077163 4.525150 3.051877 2.451338 0.000000 16 H 4.880822 3.398165 2.440598 3.052687 1.826229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1358560 1.5378462 1.2203969 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.2120544680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000089 -0.000018 0.000003 Rot= 1.000000 -0.000070 -0.000003 0.000035 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720871. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657689795 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696191. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 6.12D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 3.73D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419456 -0.000005647 0.000005466 2 6 -0.000005082 0.000100547 -0.000038331 3 6 0.000096465 0.000017278 0.000051647 4 6 0.000086927 0.000068468 0.000135048 5 6 -0.000504199 0.000128315 -0.000333452 6 6 -0.000078508 -0.000310931 0.000188415 7 1 0.000111834 0.000064258 -0.000166529 8 1 0.000024572 -0.000004717 0.000012919 9 1 -0.000079190 -0.000057641 0.000136847 10 1 0.000003026 0.000003726 0.000015282 11 1 0.000005235 0.000022541 0.000020078 12 1 0.000019382 0.000001172 0.000000619 13 1 -0.000059725 -0.000019976 -0.000013892 14 1 0.000174611 0.000180836 -0.000120892 15 1 0.000008116 0.000005608 0.000002110 16 1 -0.000222920 -0.000193836 0.000104667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504199 RMS 0.000144764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 21 Maximum DWI gradient std dev = 0.238031760 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26386 NET REACTION COORDINATE UP TO THIS POINT = 16.13136 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177502 1.548389 0.661846 2 6 0 1.568872 0.730385 -0.298063 3 6 0 1.757166 -0.726419 -0.143241 4 6 0 1.012255 -1.509624 0.614492 5 6 0 -2.669918 -0.674331 -0.503588 6 6 0 -2.612322 0.632025 -0.357037 7 1 0 0.987527 1.201438 1.659741 8 1 0 1.050796 2.599405 0.486184 9 1 0 1.795186 1.128316 -1.271781 10 1 0 2.563691 -1.153286 -0.713023 11 1 0 1.212509 -2.560324 0.700553 12 1 0 0.169344 -1.133515 1.162277 13 1 0 -1.796393 -1.253407 -0.734939 14 1 0 -3.590726 -1.218232 -0.400623 15 1 0 -3.484149 1.215572 -0.126915 16 1 0 -1.688413 1.168968 -0.456724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320502 0.000000 3 C 2.481719 1.477059 0.000000 4 C 3.062841 2.481980 1.320023 0.000000 5 C 4.593622 4.470214 4.442030 3.937793 0.000000 6 C 4.029964 4.182766 4.580775 4.320658 1.315812 7 H 1.073435 2.095913 2.749495 2.905687 4.644933 8 H 1.073100 2.092051 3.457779 4.111212 5.053782 9 H 2.072898 1.075962 2.171426 3.336126 4.876147 10 H 3.333291 2.170270 1.075802 2.072734 5.259651 11 H 4.109045 3.457311 2.090897 1.073070 4.481090 12 H 2.908510 2.750527 2.095539 1.073325 3.323758 13 H 4.318000 3.930814 3.640824 3.126518 1.073265 14 H 5.614181 5.516256 5.376622 4.722584 1.074391 15 H 4.739610 5.079146 5.589542 5.309805 2.092030 16 H 3.099779 3.290507 3.944969 3.951705 2.088852 6 7 8 9 10 6 C 0.000000 7 H 4.165397 0.000000 8 H 4.242645 1.826349 0.000000 9 H 4.528707 3.041625 2.410116 0.000000 10 H 5.486817 3.695812 4.220146 2.471541 0.000000 11 H 5.093027 3.888639 5.166712 4.223231 2.409076 12 H 3.628100 2.523668 3.894708 3.699173 3.041388 13 H 2.088876 4.417122 4.943863 4.342838 4.361288 14 H 2.093472 5.573177 6.074908 5.939129 6.162683 15 H 1.074042 4.815416 4.780859 5.402750 6.521609 16 H 1.073244 3.411911 3.230865 3.577909 4.851695 11 12 13 14 15 11 H 0.000000 12 H 1.826792 0.000000 13 H 3.580805 2.734579 0.000000 14 H 5.107335 4.072832 1.825551 0.000000 15 H 6.082820 4.530810 3.051897 2.451465 0.000000 16 H 4.864388 3.372515 2.440690 3.052977 1.826366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1346713 1.5246472 1.2125797 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.9831930253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000084 -0.000024 0.000005 Rot= 1.000000 -0.000092 0.000005 0.000049 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720856. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657759419 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696170. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 6.08D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 3.86D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365034 0.000009444 -0.000022739 2 6 0.000019760 0.000081698 -0.000009260 3 6 0.000036690 0.000006039 0.000035824 4 6 0.000068762 0.000081976 0.000124350 5 6 -0.000453533 0.000150765 -0.000284578 6 6 -0.000029878 -0.000335164 0.000167324 7 1 0.000076161 0.000036629 -0.000095577 8 1 0.000026288 0.000004425 0.000002398 9 1 -0.000044722 -0.000029683 0.000078068 10 1 -0.000000681 -0.000004056 0.000002400 11 1 0.000003595 0.000012015 0.000015297 12 1 0.000012783 0.000010366 0.000011664 13 1 -0.000062476 -0.000020893 -0.000011087 14 1 0.000233184 0.000213655 -0.000111702 15 1 0.000018995 0.000006759 0.000001275 16 1 -0.000269963 -0.000223975 0.000096341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453533 RMS 0.000136756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000311 at pt 27 Maximum DWI gradient std dev = 0.285626399 at pt 360 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 16.39567 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194054 1.552769 0.661938 2 6 0 1.570989 0.730610 -0.300186 3 6 0 1.758291 -0.725966 -0.141931 4 6 0 1.014909 -1.505604 0.620914 5 6 0 -2.685330 -0.676971 -0.519929 6 6 0 -2.619058 0.625680 -0.346425 7 1 0 1.017108 1.209471 1.663455 8 1 0 1.067123 2.603439 0.484394 9 1 0 1.785300 1.124438 -1.278246 10 1 0 2.562023 -1.155655 -0.713581 11 1 0 1.213733 -2.556351 0.709616 12 1 0 0.174455 -1.126365 1.170404 13 1 0 -1.812188 -1.259659 -0.743807 14 1 0 -3.612975 -1.214161 -0.447376 15 1 0 -3.490345 1.212820 -0.123505 16 1 0 -1.688422 1.155847 -0.416279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320495 0.000000 3 C 2.481371 1.477072 0.000000 4 C 3.063890 2.481593 1.319994 0.000000 5 C 4.627977 4.488409 4.459938 3.959788 0.000000 6 C 4.051681 4.191616 4.585842 4.322480 1.315825 7 H 1.073407 2.095705 2.748579 2.908355 4.694025 8 H 1.073098 2.092112 3.457591 4.111642 5.084354 9 H 2.073006 1.075933 2.171621 3.334282 4.879206 10 H 3.331509 2.170493 1.075826 2.072897 5.272699 11 H 4.109444 3.457086 2.090929 1.073065 4.499616 12 H 2.911337 2.749782 2.095490 1.073370 3.352246 13 H 4.350099 3.950172 3.659972 3.148878 1.073324 14 H 5.656325 5.538708 5.402048 4.758518 1.074413 15 H 4.761942 5.087322 5.595303 5.314255 2.092011 16 H 3.103026 3.289082 3.936536 3.932822 2.088968 6 7 8 9 10 6 C 0.000000 7 H 4.195490 0.000000 8 H 4.264941 1.826427 0.000000 9 H 4.529395 3.041539 2.410419 0.000000 10 H 5.491044 3.692003 4.219083 2.474060 0.000000 11 H 5.092233 3.889715 5.166783 4.222143 2.409424 12 H 3.629621 2.531658 3.896012 3.695514 3.041503 13 H 2.088889 4.460541 4.972166 4.348731 4.375552 14 H 2.093581 5.636246 6.111104 5.941445 6.181011 15 H 1.074043 4.848750 4.803528 5.401266 6.526027 16 H 1.073331 3.412926 3.240334 3.579206 4.847444 11 12 13 14 15 11 H 0.000000 12 H 1.826823 0.000000 13 H 3.598617 2.762014 0.000000 14 H 5.141713 4.119411 1.825589 0.000000 15 H 6.085154 4.536161 3.051908 2.451565 0.000000 16 H 4.844642 3.346097 2.440750 3.053164 1.826442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1336019 1.5122238 1.2053993 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.7685763323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000072 -0.000028 0.000007 Rot= 1.000000 -0.000103 0.000007 0.000059 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657819982 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696151. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 1.04D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 6.27D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-12 3.96D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322092 0.000011373 -0.000035530 2 6 0.000024804 0.000074383 0.000005923 3 6 0.000001435 -0.000001804 0.000026571 4 6 0.000041604 0.000088555 0.000109407 5 6 -0.000394155 0.000174291 -0.000237871 6 6 0.000004922 -0.000354837 0.000142952 7 1 0.000058255 0.000024206 -0.000065203 8 1 0.000025815 0.000005745 -0.000001627 9 1 -0.000029565 -0.000017182 0.000052770 10 1 -0.000010019 -0.000003728 0.000002330 11 1 -0.000000240 0.000009439 0.000012641 12 1 0.000016181 0.000010895 0.000009825 13 1 -0.000058271 -0.000020384 -0.000011719 14 1 0.000261727 0.000225915 -0.000093557 15 1 0.000023039 0.000006718 0.000003489 16 1 -0.000287624 -0.000233585 0.000079598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394155 RMS 0.000130100 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= -0.0000002449 Current lowest Hessian eigenvalue = 0.0000020580 Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000315 at pt 31 Maximum DWI gradient std dev = 0.342123581 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 16.66013 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210885 1.557356 0.661929 2 6 0 1.573423 0.731064 -0.302196 3 6 0 1.758038 -0.725561 -0.141121 4 6 0 1.016315 -1.500982 0.627573 5 6 0 -2.699455 -0.679730 -0.536603 6 6 0 -2.625129 0.618478 -0.335239 7 1 0 1.045598 1.217523 1.666613 8 1 0 1.085012 2.607876 0.482764 9 1 0 1.777015 1.121046 -1.284070 10 1 0 2.557679 -1.158914 -0.715776 11 1 0 1.212600 -2.552033 0.718287 12 1 0 0.179540 -1.117849 1.180044 13 1 0 -1.827030 -1.265928 -0.754231 14 1 0 -3.633089 -1.209668 -0.494014 15 1 0 -3.495551 1.209112 -0.118286 16 1 0 -1.688616 1.141396 -0.375805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320503 0.000000 3 C 2.481124 1.477087 0.000000 4 C 3.064714 2.481304 1.319970 0.000000 5 C 4.661737 4.505860 4.475237 3.979536 0.000000 6 C 4.073185 4.200191 4.588712 4.321948 1.315833 7 H 1.073405 2.095579 2.747918 2.910452 4.741218 8 H 1.073097 2.092160 3.457456 4.111983 5.115629 9 H 2.073109 1.075924 2.171785 3.332878 4.882652 10 H 3.330172 2.170674 1.075848 2.073017 5.281967 11 H 4.109776 3.456921 2.090953 1.073063 4.514913 12 H 2.913561 2.749259 2.095477 1.073410 3.380449 13 H 4.382394 3.969306 3.677039 3.170054 1.073366 14 H 5.697079 5.559766 5.424311 4.791637 1.074393 15 H 4.783362 5.094786 5.598543 5.315811 2.092004 16 H 3.107575 3.288569 3.926834 3.912235 2.089056 6 7 8 9 10 6 C 0.000000 7 H 4.223801 0.000000 8 H 4.288587 1.826509 0.000000 9 H 4.531195 3.041515 2.410650 0.000000 10 H 5.492306 3.689122 4.218288 2.476007 0.000000 11 H 5.088243 3.890599 5.166857 4.221316 2.409680 12 H 3.630024 2.537867 3.897064 3.692754 3.041606 13 H 2.088900 4.503333 5.001651 4.355171 4.386184 14 H 2.093636 5.696462 6.147212 5.943538 6.194947 15 H 1.074035 4.879341 4.826941 5.400626 6.527337 16 H 1.073381 3.413677 3.252801 3.582730 4.841283 11 12 13 14 15 11 H 0.000000 12 H 1.826832 0.000000 13 H 3.614101 2.790998 0.000000 14 H 5.172264 4.164978 1.825576 0.000000 15 H 6.083810 4.539460 3.051919 2.451649 0.000000 16 H 4.822396 3.318864 2.440815 3.053269 1.826449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1327621 1.5007922 1.1989869 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.5728968003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000054 -0.000032 0.000009 Rot= 1.000000 -0.000110 0.000002 0.000065 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657872183 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696151. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-10 6.48D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-12 4.04D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285012 0.000004047 -0.000044177 2 6 0.000019340 0.000074595 0.000018137 3 6 -0.000022156 -0.000006457 0.000021010 4 6 0.000015824 0.000089181 0.000093362 5 6 -0.000328615 0.000208051 -0.000192439 6 6 0.000026928 -0.000379382 0.000115476 7 1 0.000048018 0.000018044 -0.000053713 8 1 0.000024307 0.000004783 -0.000003274 9 1 -0.000022977 -0.000011263 0.000043605 10 1 -0.000017933 -0.000001552 0.000004950 11 1 -0.000003810 0.000009385 0.000010632 12 1 0.000019884 0.000009090 0.000005430 13 1 -0.000046296 -0.000018387 -0.000014341 14 1 0.000261062 0.000220727 -0.000070849 15 1 0.000018959 0.000005479 0.000007370 16 1 -0.000277548 -0.000226340 0.000058822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379382 RMS 0.000122489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000297 at pt 31 Maximum DWI gradient std dev = 0.387759006 at pt 347 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26445 NET REACTION COORDINATE UP TO THIS POINT = 16.92458 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228132 1.562164 0.661882 2 6 0 1.575785 0.731708 -0.304165 3 6 0 1.756380 -0.725166 -0.140661 4 6 0 1.016303 -1.495807 0.634365 5 6 0 -2.712010 -0.682581 -0.553570 6 6 0 -2.630391 0.610426 -0.323560 7 1 0 1.073912 1.225682 1.669458 8 1 0 1.104272 2.612676 0.481290 9 1 0 1.769214 1.117971 -1.289555 10 1 0 2.550974 -1.162859 -0.719050 11 1 0 1.209137 -2.547355 0.726707 12 1 0 0.184099 -1.108126 1.190616 13 1 0 -1.840636 -1.271879 -0.767153 14 1 0 -3.650667 -1.205014 -0.539398 15 1 0 -3.499625 1.204142 -0.110343 16 1 0 -1.688961 1.125919 -0.336431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320517 0.000000 3 C 2.480927 1.477103 0.000000 4 C 3.065423 2.481065 1.319949 0.000000 5 C 4.694776 4.521902 4.487629 3.996603 0.000000 6 C 4.094521 4.207968 4.589228 4.318821 1.315840 7 H 1.073412 2.095489 2.747381 2.912258 4.787121 8 H 1.073094 2.092201 3.457349 4.112275 5.147200 9 H 2.073206 1.075922 2.171930 3.331694 4.885184 10 H 3.329059 2.170831 1.075867 2.073115 5.287443 11 H 4.110074 3.456788 2.090974 1.073063 4.526795 12 H 2.915478 2.748845 2.095476 1.073440 3.407451 13 H 4.414892 3.987562 3.691870 3.190061 1.073397 14 H 5.736116 5.578712 5.442922 4.821087 1.074343 15 H 4.803770 5.101034 5.598994 5.313937 2.092012 16 H 3.113899 3.288618 3.916020 3.890289 2.089127 6 7 8 9 10 6 C 0.000000 7 H 4.251179 0.000000 8 H 4.313293 1.826586 0.000000 9 H 4.532910 3.041514 2.410847 0.000000 10 H 5.490674 3.686708 4.217633 2.477662 0.000000 11 H 5.081005 3.891385 5.166928 4.220618 2.409890 12 H 3.628706 2.543171 3.897978 3.690440 3.041696 13 H 2.088914 4.546370 5.031984 4.360654 4.393226 14 H 2.093650 5.754040 6.182718 5.944249 6.204386 15 H 1.074025 4.907688 4.850760 5.399873 6.525563 16 H 1.073401 3.415701 3.268220 3.587127 4.833420 11 12 13 14 15 11 H 0.000000 12 H 1.826825 0.000000 13 H 3.627612 2.821210 0.000000 14 H 5.198326 4.208060 1.825529 0.000000 15 H 6.078390 4.539704 3.051938 2.451720 0.000000 16 H 4.798143 3.291077 2.440894 3.053315 1.826401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1322083 1.4905210 1.1934598 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.3995733344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= -0.000029 -0.000035 0.000012 Rot= 1.000000 -0.000116 -0.000008 0.000068 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720828. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657916453 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696132. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 6.62D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 4.09D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249988 -0.000008695 -0.000052701 2 6 0.000009620 0.000078349 0.000030464 3 6 -0.000039196 -0.000009675 0.000017544 4 6 -0.000005591 0.000086286 0.000077387 5 6 -0.000259258 0.000250020 -0.000146703 6 6 0.000037873 -0.000407366 0.000085118 7 1 0.000040649 0.000014000 -0.000049546 8 1 0.000022294 0.000003065 -0.000004275 9 1 -0.000019643 -0.000007685 0.000040766 10 1 -0.000024394 0.000001182 0.000008214 11 1 -0.000006734 0.000010186 0.000008878 12 1 0.000023147 0.000006456 0.000000532 13 1 -0.000030096 -0.000014167 -0.000016697 14 1 0.000238570 0.000203227 -0.000048041 15 1 0.000010126 0.000002270 0.000010797 16 1 -0.000247356 -0.000207453 0.000038264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407366 RMS 0.000114565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000265 at pt 31 Maximum DWI gradient std dev = 0.420099592 at pt 343 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26440 NET REACTION COORDINATE UP TO THIS POINT = 17.18898 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245784 1.567170 0.661812 2 6 0 1.577844 0.732524 -0.306126 3 6 0 1.753183 -0.724772 -0.140513 4 6 0 1.014688 -1.490096 0.641233 5 6 0 -2.722616 -0.685497 -0.570750 6 6 0 -2.634690 0.601543 -0.311435 7 1 0 1.102312 1.233934 1.672061 8 1 0 1.124805 2.617800 0.479973 9 1 0 1.761409 1.115167 -1.294811 10 1 0 2.541879 -1.167424 -0.723219 11 1 0 1.203215 -2.542308 0.734900 12 1 0 0.187851 -1.097253 1.201889 13 1 0 -1.852471 -1.277097 -0.783103 14 1 0 -3.665295 -1.200554 -0.582721 15 1 0 -3.502572 1.197539 -0.099105 16 1 0 -1.689333 1.109811 -0.298892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320531 0.000000 3 C 2.480762 1.477120 0.000000 4 C 3.066057 2.480861 1.319933 0.000000 5 C 4.726724 4.535942 4.496601 4.010453 0.000000 6 C 4.115546 4.214573 4.587129 4.312829 1.315845 7 H 1.073422 2.095415 2.746923 2.913867 4.831614 8 H 1.073091 2.092238 3.457260 4.112534 5.178652 9 H 2.073294 1.075923 2.172061 3.330654 4.886014 10 H 3.328090 2.170975 1.075885 2.073200 5.288706 11 H 4.110349 3.456676 2.090993 1.073064 4.534823 12 H 2.917201 2.748504 2.095483 1.073462 3.432581 13 H 4.447114 4.004141 3.703880 3.208537 1.073423 14 H 5.773028 5.594980 5.457272 4.846045 1.074277 15 H 4.823121 5.105851 5.596423 5.308213 2.092033 16 H 3.122024 3.288896 3.904061 3.867180 2.089190 6 7 8 9 10 6 C 0.000000 7 H 4.277775 0.000000 8 H 4.338827 1.826654 0.000000 9 H 4.533930 3.041520 2.411022 0.000000 10 H 5.485953 3.684595 4.217071 2.479128 0.000000 11 H 5.070319 3.892102 5.166996 4.220004 2.410070 12 H 3.625299 2.547888 3.898803 3.688415 3.041778 13 H 2.088930 4.589537 5.062584 4.364046 4.396127 14 H 2.093633 5.808688 6.217251 5.942958 6.208853 15 H 1.074017 4.933894 4.874945 5.398702 6.520579 16 H 1.073403 3.419553 3.286340 3.591587 4.823796 11 12 13 14 15 11 H 0.000000 12 H 1.826808 0.000000 13 H 3.638999 2.852271 0.000000 14 H 5.219083 4.247616 1.825471 0.000000 15 H 6.068480 4.536284 3.051968 2.451777 0.000000 16 H 4.772163 3.263020 2.440985 3.053322 1.826321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1320350 1.4816273 1.1889731 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.2531215590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_irc_hf.chk" B after Tr= 0.000001 -0.000038 0.000015 Rot= 1.000000 -0.000122 -0.000020 0.000070 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720828. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657953270 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696132. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 1.37D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-10 6.51D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 4.10D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215360 -0.000024146 -0.000062060 2 6 -0.000000957 0.000083096 0.000043158 3 6 -0.000051097 -0.000012326 0.000015394 4 6 -0.000022098 0.000081191 0.000061887 5 6 -0.000188893 0.000293082 -0.000100363 6 6 0.000039456 -0.000432429 0.000052806 7 1 0.000034281 0.000010560 -0.000047613 8 1 0.000020008 0.000000759 -0.000005207 9 1 -0.000017392 -0.000004871 0.000039829 10 1 -0.000030220 0.000004457 0.000012018 11 1 -0.000009104 0.000011534 0.000007301 12 1 0.000026626 0.000003160 -0.000004774 13 1 -0.000014597 -0.000006877 -0.000017009 14 1 0.000203138 0.000178320 -0.000028204 15 1 0.000001386 -0.000003848 0.000012100 16 1 -0.000205897 -0.000181662 0.000020736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432429 RMS 0.000107516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000223 at pt 35 Maximum DWI gradient std dev = 0.441784064 at pt 341 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 17.45331 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001255 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.603208 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05475 -17.45331 2 -0.05471 -17.18898 3 -0.05466 -16.92458 4 -0.05461 -16.66013 5 -0.05455 -16.39567 6 -0.05448 -16.13136 7 -0.05440 -15.86750 8 -0.05430 -15.60410 9 -0.05418 -15.34041 10 -0.05403 -15.07621 11 -0.05386 -14.81175 12 -0.05368 -14.54721 13 -0.05350 -14.28269 14 -0.05334 -14.01833 15 -0.05319 -13.75441 16 -0.05307 -13.49123 17 -0.05296 -13.22819 18 -0.05284 -12.96444 19 -0.05272 -12.70022 20 -0.05259 -12.43580 21 -0.05244 -12.17130 22 -0.05229 -11.90675 23 -0.05213 -11.64219 24 -0.05196 -11.37762 25 -0.05179 -11.11303 26 -0.05160 -10.84844 27 -0.05141 -10.58386 28 -0.05121 -10.31928 29 -0.05100 -10.05469 30 -0.05077 -9.79011 31 -0.05053 -9.52553 32 -0.05027 -9.26094 33 -0.04999 -8.99634 34 -0.04969 -8.73174 35 -0.04936 -8.46714 36 -0.04901 -8.20252 37 -0.04862 -7.93791 38 -0.04820 -7.67329 39 -0.04774 -7.40867 40 -0.04723 -7.14405 41 -0.04669 -6.87943 42 -0.04609 -6.61481 43 -0.04543 -6.35018 44 -0.04472 -6.08556 45 -0.04394 -5.82094 46 -0.04309 -5.55633 47 -0.04215 -5.29171 48 -0.04113 -5.02709 49 -0.04000 -4.76248 50 -0.03877 -4.49787 51 -0.03741 -4.23325 52 -0.03592 -3.96864 53 -0.03428 -3.70402 54 -0.03248 -3.43941 55 -0.03052 -3.17479 56 -0.02837 -2.91017 57 -0.02605 -2.64555 58 -0.02353 -2.38094 59 -0.02083 -2.11633 60 -0.01795 -1.85173 61 -0.01492 -1.58715 62 -0.01178 -1.32260 63 -0.00861 -1.05808 64 -0.00554 -0.79357 65 -0.00281 -0.52907 66 -0.00079 -0.26456 67 0.00000 0.00000 68 -0.00097 0.26462 69 -0.00406 0.52919 70 -0.00931 0.79379 71 -0.01641 1.05838 72 -0.02489 1.32297 73 -0.03425 1.58754 74 -0.04408 1.85211 75 -0.05405 2.11667 76 -0.06391 2.38123 77 -0.07344 2.64580 78 -0.08245 2.91038 79 -0.09078 3.17495 80 -0.09825 3.43953 81 -0.10467 3.70410 82 -0.10984 3.96863 83 -0.11359 4.23298 84 -0.11578 4.49614 85 -0.11663 4.74635 86 -0.11698 5.00721 87 -0.11714 5.27160 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 92 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245784 1.567170 0.661812 2 6 0 1.577844 0.732524 -0.306126 3 6 0 1.753183 -0.724772 -0.140513 4 6 0 1.014688 -1.490096 0.641233 5 6 0 -2.722616 -0.685497 -0.570750 6 6 0 -2.634690 0.601543 -0.311435 7 1 0 1.102312 1.233934 1.672061 8 1 0 1.124805 2.617800 0.479973 9 1 0 1.761409 1.115167 -1.294811 10 1 0 2.541879 -1.167424 -0.723219 11 1 0 1.203215 -2.542308 0.734900 12 1 0 0.187851 -1.097253 1.201889 13 1 0 -1.852471 -1.277097 -0.783103 14 1 0 -3.665295 -1.200554 -0.582721 15 1 0 -3.502572 1.197539 -0.099105 16 1 0 -1.689333 1.109811 -0.298892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320531 0.000000 3 C 2.480762 1.477120 0.000000 4 C 3.066057 2.480861 1.319933 0.000000 5 C 4.726724 4.535942 4.496601 4.010453 0.000000 6 C 4.115546 4.214573 4.587129 4.312829 1.315845 7 H 1.073422 2.095415 2.746923 2.913867 4.831614 8 H 1.073091 2.092238 3.457260 4.112534 5.178652 9 H 2.073294 1.075923 2.172061 3.330654 4.886014 10 H 3.328090 2.170975 1.075885 2.073200 5.288706 11 H 4.110349 3.456676 2.090993 1.073064 4.534823 12 H 2.917201 2.748504 2.095483 1.073462 3.432581 13 H 4.447114 4.004141 3.703880 3.208537 1.073423 14 H 5.773028 5.594980 5.457272 4.846045 1.074277 15 H 4.823121 5.105851 5.596423 5.308213 2.092033 16 H 3.122024 3.288896 3.904061 3.867180 2.089190 6 7 8 9 10 6 C 0.000000 7 H 4.277775 0.000000 8 H 4.338827 1.826654 0.000000 9 H 4.533930 3.041520 2.411022 0.000000 10 H 5.485953 3.684595 4.217071 2.479128 0.000000 11 H 5.070319 3.892102 5.166996 4.220004 2.410070 12 H 3.625299 2.547888 3.898803 3.688415 3.041778 13 H 2.088930 4.589537 5.062584 4.364046 4.396127 14 H 2.093633 5.808688 6.217251 5.942958 6.208853 15 H 1.074017 4.933894 4.874945 5.398702 6.520579 16 H 1.073403 3.419553 3.286340 3.591587 4.823796 11 12 13 14 15 11 H 0.000000 12 H 1.826808 0.000000 13 H 3.638999 2.852271 0.000000 14 H 5.219083 4.247616 1.825471 0.000000 15 H 6.068480 4.536284 3.051968 2.451777 0.000000 16 H 4.772163 3.263020 2.440985 3.053322 1.826321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1320350 1.4816273 1.1889731 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.18108 -11.17977 -11.16817 -11.16664 -11.15937 Alpha occ. eigenvalues -- -11.15894 -1.09469 -1.03149 -1.00185 -0.83948 Alpha occ. eigenvalues -- -0.78192 -0.73103 -0.67595 -0.64039 -0.61275 Alpha occ. eigenvalues -- -0.59889 -0.58336 -0.52730 -0.49273 -0.48854 Alpha occ. eigenvalues -- -0.42799 -0.37323 -0.33583 Alpha virt. eigenvalues -- 0.13361 0.19207 0.24377 0.28487 0.29572 Alpha virt. eigenvalues -- 0.31375 0.32709 0.32886 0.35353 0.35734 Alpha virt. eigenvalues -- 0.37360 0.40489 0.44835 0.53140 0.55042 Alpha virt. eigenvalues -- 0.56519 0.62985 0.85565 0.87693 0.90405 Alpha virt. eigenvalues -- 0.92484 0.96111 0.98913 1.00270 1.04076 Alpha virt. eigenvalues -- 1.08479 1.09551 1.10110 1.11657 1.11939 Alpha virt. eigenvalues -- 1.12869 1.13702 1.15772 1.30348 1.32951 Alpha virt. eigenvalues -- 1.34499 1.36568 1.38608 1.39702 1.40734 Alpha virt. eigenvalues -- 1.44242 1.44990 1.61038 1.63525 1.66262 Alpha virt. eigenvalues -- 1.69355 1.72717 1.80797 1.98681 2.03629 Alpha virt. eigenvalues -- 2.09215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201182 0.539321 -0.090486 0.000898 0.000023 -0.001058 2 C 0.539321 5.224983 0.321412 -0.090251 0.000050 -0.000773 3 C -0.090486 0.321412 5.225599 0.539910 -0.000172 0.000043 4 C 0.000898 -0.090251 0.539910 5.207227 -0.000961 -0.000020 5 C 0.000023 0.000050 -0.000172 -0.000961 5.217022 0.530200 6 C -0.001058 -0.000773 0.000043 -0.000020 0.530200 5.225427 7 H 0.397989 -0.053431 -0.001241 0.001894 -0.000001 -0.000013 8 H 0.393639 -0.051115 0.002729 -0.000019 0.000000 -0.000011 9 H -0.038885 0.397403 -0.037627 0.001652 0.000002 -0.000008 10 H 0.001648 -0.037998 0.397738 -0.038667 0.000000 -0.000001 11 H -0.000022 0.002737 -0.051283 0.393814 -0.000001 0.000000 12 H 0.001768 -0.001383 -0.052980 0.395867 0.000834 0.000496 13 H -0.000033 -0.000013 0.000689 0.002317 0.390577 -0.048290 14 H 0.000000 0.000000 0.000001 0.000006 0.394020 -0.050049 15 H 0.000007 0.000003 0.000000 0.000000 -0.050387 0.393539 16 H 0.004283 0.002683 -0.000144 -0.000146 -0.047513 0.386466 7 8 9 10 11 12 1 C 0.397989 0.393639 -0.038885 0.001648 -0.000022 0.001768 2 C -0.053431 -0.051115 0.397403 -0.037998 0.002737 -0.001383 3 C -0.001241 0.002729 -0.037627 0.397738 -0.051283 -0.052980 4 C 0.001894 -0.000019 0.001652 -0.038667 0.393814 0.395867 5 C -0.000001 0.000000 0.000002 0.000000 -0.000001 0.000834 6 C -0.000013 -0.000011 -0.000008 -0.000001 0.000000 0.000496 7 H 0.452242 -0.020241 0.002164 0.000092 -0.000023 0.001201 8 H -0.020241 0.461046 -0.001929 -0.000039 0.000001 -0.000020 9 H 0.002164 -0.001929 0.443987 0.000046 -0.000039 0.000091 10 H 0.000092 -0.000039 0.000046 0.444840 -0.001961 0.002130 11 H -0.000023 0.000001 -0.000039 -0.001961 0.461202 -0.019902 12 H 0.001201 -0.000020 0.000091 0.002130 -0.019902 0.447345 13 H -0.000002 -0.000001 -0.000009 0.000000 0.000012 -0.000048 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000043 0.000080 0.000050 0.000002 0.000002 0.000177 13 14 15 16 1 C -0.000033 0.000000 0.000007 0.004283 2 C -0.000013 0.000000 0.000003 0.002683 3 C 0.000689 0.000001 0.000000 -0.000144 4 C 0.002317 0.000006 0.000000 -0.000146 5 C 0.390577 0.394020 -0.050387 -0.047513 6 C -0.048290 -0.050049 0.393539 0.386466 7 H -0.000002 0.000000 0.000000 0.000043 8 H -0.000001 0.000000 0.000000 0.000080 9 H -0.000009 0.000000 0.000000 0.000050 10 H 0.000000 0.000000 0.000000 0.000002 11 H 0.000012 0.000000 0.000000 0.000002 12 H -0.000048 0.000004 0.000000 0.000177 13 H 0.455956 -0.021898 0.002232 -0.002338 14 H -0.021898 0.470305 -0.002290 0.002161 15 H 0.002232 -0.002290 0.470999 -0.021239 16 H -0.002338 0.002161 -0.021239 0.450271 Mulliken charges: 1 1 C -0.410273 2 C -0.253629 3 C -0.254186 4 C -0.413521 5 C -0.433694 6 C -0.435948 7 H 0.219327 8 H 0.215880 9 H 0.233103 10 H 0.232171 11 H 0.215465 12 H 0.224419 13 H 0.220849 14 H 0.207740 15 H 0.207136 16 H 0.225160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024935 2 C -0.020526 3 C -0.022015 4 C 0.026363 5 C -0.005105 6 C -0.003653 APT charges: 1 1 C -0.866937 2 C -0.521630 3 C -0.635065 4 C -0.834931 5 C -0.828913 6 C -0.802211 7 H 0.365743 8 H 0.554983 9 H 0.499634 10 H 0.623314 11 H 0.617633 12 H 0.203655 13 H 0.096252 14 H 0.762760 15 H 0.715663 16 H 0.050051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053789 2 C -0.021997 3 C -0.011751 4 C -0.013643 5 C 0.030099 6 C -0.036497 Electronic spatial extent (au): = 1017.2468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2680 Y= 0.0079 Z= -0.0069 Tot= 0.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6779 YY= -35.4722 ZZ= -39.9668 XY= -0.5848 XZ= -2.7069 YZ= 0.2337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3056 YY= 2.9001 ZZ= -1.5945 XY= -0.5848 XZ= -2.7069 YZ= 0.2337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8029 YYY= 0.1710 ZZZ= 2.3379 XYY= 0.7056 XXY= -4.4419 XXZ= -5.7540 XZZ= 6.9337 YZZ= 1.3391 YYZ= 0.9162 XYZ= -1.5586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.3974 YYYY= -320.3523 ZZZZ= -118.9595 XXXY= -22.4745 XXXZ= -79.9546 YYYX= -15.3037 YYYZ= -6.7747 ZZZX= -69.1664 ZZZY= -3.1079 XXYY= -206.1482 XXZZ= -193.9332 YYZZ= -77.7516 XXYZ= 5.5096 YYXZ= -19.7905 ZZXY= 0.4689 N-N= 1.972531215590D+02 E-N=-9.324740490284D+02 KE= 2.311546692476D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.543 0.914 66.025 -11.765 3.941 37.855 This type of calculation cannot be archived. WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 40 minutes 9.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 09:34:09 2013.